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_Mfold2-c69066f6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold2-c69066f6/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: 10, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 9, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 6, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 19 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_Mfold2-c69066f6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold2-c69066f6/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: 10, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 9, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 6, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 19 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_Mfold2-c69066f6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold2-c69066f6/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: 10, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 9, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 6, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 19 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_Mfold2-c69066f6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold2-c69066f6/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: 10, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 9, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 6, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 19 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_Mfold2-c69066f6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold2-c69066f6/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: 10, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 9, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 6, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 19 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_Mfold2-c69066f6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold2-c69066f6/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: 10, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 9, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 6, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 19 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_Mfold2-c69066f6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold2-c69066f6/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: 10, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 9, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 6, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 19 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_Mfold2-c69066f6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold2-c69066f6/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: 10, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 9, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 6, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 19 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_Mfold2-c69066f6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold2-c69066f6/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: 10, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 9, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 6, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 19 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_Mfold2-c69066f6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold2-c69066f6/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: 10, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 9, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 6, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 19 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: 17.569342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 17.569342 (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: 148.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 17.569342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 17.569342 (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: 148.901 (S_DIST_RNA) chem. 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: 17.569342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 17.569342 (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: 148.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 17.569342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 17.569342 (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: 148.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 17.569342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 17.569342 (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: 148.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 17.569342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 17.569342 (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: 148.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 17.569342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 17.569342 (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: 148.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 17.569342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 17.569342 (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: 148.901 (S_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: 17.569342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 17.569342 (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: 148.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 17.569342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 17.569342 (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: 148.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -235.407954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.407954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.855306 (E_RNA) where: Base-Base interactions energy: -137.247 where: short stacking energy: -89.299 Base-Backbone interact. energy: -1.099 local terms energy: -101.509193 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -20.493 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -268.832918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.832918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.938267 (E_RNA) where: Base-Base interactions energy: -154.362 where: short stacking energy: -97.699 Base-Backbone interact. energy: -0.016 local terms energy: -114.560294 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -22.581 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -225.473196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.473196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.591800 (E_RNA) where: Base-Base interactions energy: -132.468 where: short stacking energy: -81.285 Base-Backbone interact. energy: -0.313 local terms energy: -92.810410 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -210.796724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.796724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.587572 (E_RNA) where: Base-Base interactions energy: -106.674 where: short stacking energy: -88.834 Base-Backbone interact. energy: 0.014 local terms energy: -107.927740 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -20.824 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -271.973577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.973577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.073716 (E_RNA) where: Base-Base interactions energy: -177.625 where: short stacking energy: -77.010 Base-Backbone interact. energy: -1.248 local terms energy: -93.200562 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -13.808 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -184.451521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.451521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.794400 (E_RNA) where: Base-Base interactions energy: -100.850 where: short stacking energy: -50.699 Base-Backbone interact. energy: -1.095 local terms energy: -83.849528 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -9.145 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -196.790022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.790022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.887468 (E_RNA) where: Base-Base interactions energy: -120.511 where: short stacking energy: -55.418 Base-Backbone interact. energy: -0.326 local terms energy: -76.050464 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -6.838 tors. eta vs tors. theta energy: -10.409 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -174.425598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.425598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.126947 (E_RNA) where: Base-Base interactions energy: -91.827 where: short stacking energy: -66.218 Base-Backbone interact. energy: -0.020 local terms energy: -85.280550 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -9.656 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -128.236351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.236351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.198710 (E_RNA) where: Base-Base interactions energy: -52.261 where: short stacking energy: -23.896 Base-Backbone interact. energy: -1.012 local terms energy: -77.925324 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: 2.544 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -144.473656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.473656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.488068 (E_RNA) where: Base-Base interactions energy: -70.257 where: short stacking energy: -59.576 Base-Backbone interact. energy: -0.901 local terms energy: -82.330933 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -11.305 Dist. restrs. and SS energy: 9.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -247.288609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.288609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.188940 (E_RNA) where: Base-Base interactions energy: -132.673 where: short stacking energy: -97.687 Base-Backbone interact. energy: -0.387 local terms energy: -118.129283 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -24.132 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -279.082290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.082290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.177769 (E_RNA) where: Base-Base interactions energy: -162.819 where: short stacking energy: -107.396 Base-Backbone interact. energy: 0.358 local terms energy: -116.716940 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -25.603 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: 3 Temperature: 1.000000 Total energy: -273.498853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.498853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.644197 (E_RNA) where: Base-Base interactions energy: -165.137 where: short stacking energy: -90.569 Base-Backbone interact. energy: -0.103 local terms energy: -108.404686 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -22.157 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -301.763667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.763667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.084608 (E_RNA) where: Base-Base interactions energy: -197.613 where: short stacking energy: -101.088 Base-Backbone interact. energy: -0.364 local terms energy: -104.107721 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -17.537 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -205.561932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.561932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.966179 (E_RNA) where: Base-Base interactions energy: -119.147 where: short stacking energy: -70.503 Base-Backbone interact. energy: -0.244 local terms energy: -89.574442 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -10.749 Dist. restrs. and SS energy: 3.404 (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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -224.491367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.491367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.802032 (E_RNA) where: Base-Base interactions energy: -120.840 where: short stacking energy: -69.929 Base-Backbone interact. energy: -0.883 local terms energy: -103.079212 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -15.773 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -215.421326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.421326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.509009 (E_RNA) where: Base-Base interactions energy: -127.743 where: short stacking energy: -67.799 Base-Backbone interact. energy: 0.074 local terms energy: -87.839951 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -13.531 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -159.313510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.313510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.612167 (E_RNA) where: Base-Base interactions energy: -78.563 where: short stacking energy: -56.115 Base-Backbone interact. energy: -0.735 local terms energy: -82.314040 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -7.283 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -153.228229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.228229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.511194 (E_RNA) where: Base-Base interactions energy: -85.551 where: short stacking energy: -40.161 Base-Backbone interact. energy: -1.060 local terms energy: -67.899779 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -2.966 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -160.818521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.818521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.784712 (E_RNA) where: Base-Base interactions energy: -82.836 where: short stacking energy: -60.287 Base-Backbone interact. energy: -0.247 local terms energy: -79.701780 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -14.972 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -305.033362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.033362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.167647 (E_RNA) where: Base-Base interactions energy: -181.149 where: short stacking energy: -115.160 Base-Backbone interact. energy: -0.022 local terms energy: -123.996312 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -29.300 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -240.220510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.220510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.804558 (E_RNA) where: Base-Base interactions energy: -124.911 where: short stacking energy: -81.512 Base-Backbone interact. energy: -1.365 local terms energy: -117.528345 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -315.967975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.967975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.088765 (E_RNA) where: Base-Base interactions energy: -200.838 where: short stacking energy: -99.231 Base-Backbone interact. energy: -0.512 local terms energy: -114.738455 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -26.984 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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -278.217219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.217219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.226169 (E_RNA) where: Base-Base interactions energy: -169.601 where: short stacking energy: -97.139 Base-Backbone interact. energy: 0.313 local terms energy: -108.938047 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -23.748 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: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -294.316822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.316822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.367894 (E_RNA) where: Base-Base interactions energy: -189.744 where: short stacking energy: -88.307 Base-Backbone interact. energy: -2.407 local terms energy: -102.216503 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -22.862 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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -236.373724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.373724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.405391 (E_RNA) where: Base-Base interactions energy: -134.053 where: short stacking energy: -76.391 Base-Backbone interact. energy: 0.016 local terms energy: -102.368423 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -21.824 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -241.750212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.750212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.782735 (E_RNA) where: Base-Base interactions energy: -149.267 where: short stacking energy: -84.488 Base-Backbone interact. energy: -0.654 local terms energy: -91.861536 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -203.106712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.106712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.257010 (E_RNA) where: Base-Base interactions energy: -118.733 where: short stacking energy: -69.837 Base-Backbone interact. energy: -0.319 local terms energy: -84.204996 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -8.173 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: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -217.074030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.074030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.308556 (E_RNA) where: Base-Base interactions energy: -135.893 where: short stacking energy: -63.651 Base-Backbone interact. energy: -0.260 local terms energy: -81.156230 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -10.404 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -167.263612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.263612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.808531 (E_RNA) where: Base-Base interactions energy: -91.029 where: short stacking energy: -44.142 Base-Backbone interact. energy: -0.599 local terms energy: -76.180551 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -6.288 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -311.655642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.655642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.806576 (E_RNA) where: Base-Base interactions energy: -193.529 where: short stacking energy: -117.654 Base-Backbone interact. energy: -0.016 local terms energy: -118.261803 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -28.491 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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -324.211844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.211844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.225629 (E_RNA) where: Base-Base interactions energy: -211.206 where: short stacking energy: -103.815 Base-Backbone interact. energy: -1.380 local terms energy: -111.639644 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -24.887 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: 5 Temperature: 1.000000 Total energy: -236.050370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.050370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.816157 (E_RNA) where: Base-Base interactions energy: -131.952 where: short stacking energy: -77.268 Base-Backbone interact. energy: -0.609 local terms energy: -106.254805 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -18.096 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -311.751018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.751018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.759461 (E_RNA) where: Base-Base interactions energy: -208.699 where: short stacking energy: -100.205 Base-Backbone interact. energy: -0.799 local terms energy: -102.261756 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -23.336 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: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -284.204518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.204518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.359765 (E_RNA) where: Base-Base interactions energy: -175.704 where: short stacking energy: -91.225 Base-Backbone interact. energy: -0.628 local terms energy: -108.028650 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -20.098 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: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -230.292353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.292353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.760812 (E_RNA) where: Base-Base interactions energy: -129.339 where: short stacking energy: -78.852 Base-Backbone interact. energy: -0.259 local terms energy: -101.162905 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -21.177 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: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -234.425959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.425959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.530585 (E_RNA) where: Base-Base interactions energy: -151.084 where: short stacking energy: -74.597 Base-Backbone interact. energy: -0.195 local terms energy: -83.251770 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -5.741 tors. eta vs tors. theta energy: -14.304 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -229.788831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.788831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.049014 (E_RNA) where: Base-Base interactions energy: -140.644 where: short stacking energy: -68.965 Base-Backbone interact. energy: -1.492 local terms energy: -87.913650 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: -13.095 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: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -207.988455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.988455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.057414 (E_RNA) where: Base-Base interactions energy: -117.297 where: short stacking energy: -61.345 Base-Backbone interact. energy: -0.196 local terms energy: -90.564683 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -10.676 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: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -210.667019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.667019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.691256 (E_RNA) where: Base-Base interactions energy: -127.991 where: short stacking energy: -74.813 Base-Backbone interact. energy: -0.007 local terms energy: -82.692892 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -11.521 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: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -363.256570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.256570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.261819 (E_RNA) where: Base-Base interactions energy: -236.197 where: short stacking energy: -110.336 Base-Backbone interact. energy: -0.167 local terms energy: -126.897856 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -28.849 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: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -344.351609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.351609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.371356 (E_RNA) where: Base-Base interactions energy: -236.270 where: short stacking energy: -112.520 Base-Backbone interact. energy: -0.139 local terms energy: -107.963106 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -27.517 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: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -332.403017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.403017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.403017 (E_RNA) where: Base-Base interactions energy: -217.083 where: short stacking energy: -112.232 Base-Backbone interact. energy: 0.269 local terms energy: -115.589779 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -25.855 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: 6 Temperature: 1.050000 Total energy: -205.074265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.074265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.946887 (E_RNA) where: Base-Base interactions energy: -108.602 where: short stacking energy: -71.426 Base-Backbone interact. energy: -1.126 local terms energy: -100.219105 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -14.757 Dist. restrs. and SS energy: 4.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -293.431527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.431527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.531316 (E_RNA) where: Base-Base interactions energy: -186.282 where: short stacking energy: -89.142 Base-Backbone interact. energy: -0.789 local terms energy: -106.460644 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -27.259 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: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -252.898373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.898373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.898502 (E_RNA) where: Base-Base interactions energy: -151.982 where: short stacking energy: -88.220 Base-Backbone interact. energy: 0.115 local terms energy: -101.031734 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -21.752 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: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -235.309434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.309434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.450482 (E_RNA) where: Base-Base interactions energy: -134.037 where: short stacking energy: -67.918 Base-Backbone interact. energy: -1.746 local terms energy: -99.668150 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -12.562 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: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -211.583945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.583945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.623763 (E_RNA) where: Base-Base interactions energy: -122.492 where: short stacking energy: -73.415 Base-Backbone interact. energy: -0.201 local terms energy: -88.930452 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -13.241 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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -223.095876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.095876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.239992 (E_RNA) where: Base-Base interactions energy: -135.714 where: short stacking energy: -64.451 Base-Backbone interact. energy: 0.421 local terms energy: -87.947047 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -15.123 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: 6 Temperature: 1.350000 Total energy: -199.406628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.406628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.602810 (E_RNA) where: Base-Base interactions energy: -108.259 where: short stacking energy: -61.649 Base-Backbone interact. energy: -0.877 local terms energy: -90.466797 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -14.241 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: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -351.029548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.029548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.129605 (E_RNA) where: Base-Base interactions energy: -227.292 where: short stacking energy: -110.137 Base-Backbone interact. energy: -1.077 local terms energy: -122.761205 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -29.024 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: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -343.843866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.843866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.980469 (E_RNA) where: Base-Base interactions energy: -215.560 where: short stacking energy: -109.911 Base-Backbone interact. energy: -0.261 local terms energy: -128.159861 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -29.256 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: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -347.365919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.365919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.390563 (E_RNA) where: Base-Base interactions energy: -223.930 where: short stacking energy: -111.626 Base-Backbone interact. energy: -0.178 local terms energy: -123.282181 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -30.693 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -315.392014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.392014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.488147 (E_RNA) where: Base-Base interactions energy: -221.527 where: short stacking energy: -105.843 Base-Backbone interact. energy: -0.013 local terms energy: -93.948203 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -21.649 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -226.506665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.506665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.550553 (E_RNA) where: Base-Base interactions energy: -127.566 where: short stacking energy: -57.708 Base-Backbone interact. energy: -0.915 local terms energy: -101.069700 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -9.724 Dist. restrs. and SS energy: 3.044 (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: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -251.849613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.849613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.899857 (E_RNA) where: Base-Base interactions energy: -139.687 where: short stacking energy: -81.835 Base-Backbone interact. energy: -0.082 local terms energy: -112.131511 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -23.300 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: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -245.596642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.596642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.116799 (E_RNA) where: Base-Base interactions energy: -153.732 where: short stacking energy: -89.557 Base-Backbone interact. energy: -0.796 local terms energy: -91.588854 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -18.632 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -236.513223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.513223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.629035 (E_RNA) where: Base-Base interactions energy: -150.390 where: short stacking energy: -70.646 Base-Backbone interact. energy: 1.195 local terms energy: -87.434084 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -15.625 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: 7 Temperature: 1.300000 Total energy: -216.882642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.882642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.903727 (E_RNA) where: Base-Base interactions energy: -124.855 where: short stacking energy: -58.682 Base-Backbone interact. energy: 2.394 local terms energy: -94.443487 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -11.862 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: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -200.990292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.990292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.474917 (E_RNA) where: Base-Base interactions energy: -116.481 where: short stacking energy: -66.334 Base-Backbone interact. energy: -0.051 local terms energy: -84.942776 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -16.272 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: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -353.090833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.090833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.126618 (E_RNA) where: Base-Base interactions energy: -225.062 where: short stacking energy: -98.538 Base-Backbone interact. energy: -0.301 local terms energy: -127.763622 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -26.920 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: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -336.464163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.464163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.471472 (E_RNA) where: Base-Base interactions energy: -231.100 where: short stacking energy: -109.253 Base-Backbone interact. energy: -1.887 local terms energy: -103.484745 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -26.985 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: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -328.772954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.772954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.877198 (E_RNA) where: Base-Base interactions energy: -216.321 where: short stacking energy: -98.297 Base-Backbone interact. energy: 0.465 local terms energy: -113.021122 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -25.481 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: 8 Temperature: 1.050000 Total energy: -309.600181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.600181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.617525 (E_RNA) where: Base-Base interactions energy: -197.827 where: short stacking energy: -99.780 Base-Backbone interact. energy: -0.324 local terms energy: -111.467144 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -22.299 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: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -273.656733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.656733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.712772 (E_RNA) where: Base-Base interactions energy: -173.922 where: short stacking energy: -89.100 Base-Backbone interact. energy: -0.264 local terms energy: -99.526668 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -17.005 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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -214.273978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.273978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.151356 (E_RNA) where: Base-Base interactions energy: -126.186 where: short stacking energy: -69.066 Base-Backbone interact. energy: -0.427 local terms energy: -92.538187 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -8.999 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -243.805190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.805190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.858117 (E_RNA) where: Base-Base interactions energy: -158.677 where: short stacking energy: -72.446 Base-Backbone interact. energy: -0.761 local terms energy: -84.419482 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -16.635 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: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -223.287157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.287157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.475695 (E_RNA) where: Base-Base interactions energy: -135.822 where: short stacking energy: -79.415 Base-Backbone interact. energy: -0.431 local terms energy: -87.222626 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -13.328 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: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -231.248793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.248793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.294412 (E_RNA) where: Base-Base interactions energy: -137.356 where: short stacking energy: -76.710 Base-Backbone interact. energy: -0.381 local terms energy: -93.557660 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -16.622 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: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -199.465971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.465971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.479621 (E_RNA) where: Base-Base interactions energy: -112.193 where: short stacking energy: -60.568 Base-Backbone interact. energy: -0.137 local terms energy: -87.149510 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -14.484 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: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -355.254214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.254214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.409292 (E_RNA) where: Base-Base interactions energy: -241.386 where: short stacking energy: -110.021 Base-Backbone interact. energy: -1.741 local terms energy: -112.281623 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -27.107 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -345.300197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.300197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.381369 (E_RNA) where: Base-Base interactions energy: -221.788 where: short stacking energy: -115.147 Base-Backbone interact. energy: -0.180 local terms energy: -123.412990 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -31.647 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: 9 Temperature: 1.000000 Total energy: -357.430348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.430348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.555285 (E_RNA) where: Base-Base interactions energy: -236.678 where: short stacking energy: -110.458 Base-Backbone interact. energy: -1.446 local terms energy: -119.431112 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -26.420 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: 9 Temperature: 1.050000 Total energy: -321.698558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.698558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.724698 (E_RNA) where: Base-Base interactions energy: -215.274 where: short stacking energy: -104.987 Base-Backbone interact. energy: -0.113 local terms energy: -106.337395 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -24.094 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: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -274.931743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.931743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.931743 (E_RNA) where: Base-Base interactions energy: -181.129 where: short stacking energy: -74.015 Base-Backbone interact. energy: -2.298 local terms energy: -91.504171 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -13.948 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: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -318.553454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.553454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.611786 (E_RNA) where: Base-Base interactions energy: -201.794 where: short stacking energy: -100.431 Base-Backbone interact. energy: -2.362 local terms energy: -114.455784 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -29.553 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: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -257.120002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.120002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.140661 (E_RNA) where: Base-Base interactions energy: -163.212 where: short stacking energy: -87.866 Base-Backbone interact. energy: -0.022 local terms energy: -97.906067 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -19.754 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -228.585133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.585133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.629069 (E_RNA) where: Base-Base interactions energy: -134.583 where: short stacking energy: -75.456 Base-Backbone interact. energy: -0.003 local terms energy: -94.042533 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -213.478003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.478003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.861563 (E_RNA) where: Base-Base interactions energy: -114.353 where: short stacking energy: -65.409 Base-Backbone interact. energy: -1.955 local terms energy: -97.554208 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -15.235 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: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -195.435489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.435489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.631549 (E_RNA) where: Base-Base interactions energy: -115.020 where: short stacking energy: -59.030 Base-Backbone interact. energy: -0.660 local terms energy: -79.951216 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -4.053 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: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -359.804669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.804669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.822262 (E_RNA) where: Base-Base interactions energy: -230.425 where: short stacking energy: -120.648 Base-Backbone interact. energy: -0.416 local terms energy: -128.981114 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -30.327 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: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -349.125157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.125157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.150825 (E_RNA) where: Base-Base interactions energy: -225.065 where: short stacking energy: -102.903 Base-Backbone interact. energy: -0.278 local terms energy: -123.808229 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -32.628 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: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -344.910863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.910863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.936285 (E_RNA) where: Base-Base interactions energy: -237.617 where: short stacking energy: -113.991 Base-Backbone interact. energy: -0.011 local terms energy: -107.308666 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -325.108754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.108754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.161338 (E_RNA) where: Base-Base interactions energy: -215.393 where: short stacking energy: -110.638 Base-Backbone interact. energy: -0.124 local terms energy: -109.644106 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -22.844 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -333.241343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.241343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.379346 (E_RNA) where: Base-Base interactions energy: -215.824 where: short stacking energy: -106.253 Base-Backbone interact. energy: -1.293 local terms energy: -116.262266 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -29.500 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: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -283.723842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.723842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.836211 (E_RNA) where: Base-Base interactions energy: -178.574 where: short stacking energy: -74.460 Base-Backbone interact. energy: -0.404 local terms energy: -104.858618 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -21.298 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: 1 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -237.129930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.129930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.135648 (E_RNA) where: Base-Base interactions energy: -150.072 where: short stacking energy: -78.275 Base-Backbone interact. energy: -0.212 local terms energy: -90.851658 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -15.314 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -217.999572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.999572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.999572 (E_RNA) where: Base-Base interactions energy: -133.437 where: short stacking energy: -67.893 Base-Backbone interact. energy: -0.191 local terms energy: -84.371800 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -15.062 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: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -202.088181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.088181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.445646 (E_RNA) where: Base-Base interactions energy: -114.966 where: short stacking energy: -73.230 Base-Backbone interact. energy: -0.722 local terms energy: -86.757924 where: bonds (distance) C4'-P energy: -9.833 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -15.404 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: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -185.184546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.184546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.923650 (E_RNA) where: Base-Base interactions energy: -99.183 where: short stacking energy: -58.037 Base-Backbone interact. energy: -0.281 local terms energy: -86.459666 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -7.756 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -356.509816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.509816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.533328 (E_RNA) where: Base-Base interactions energy: -228.236 where: short stacking energy: -116.642 Base-Backbone interact. energy: -0.868 local terms energy: -127.428997 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -33.557 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: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -342.559427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.559427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.597646 (E_RNA) where: Base-Base interactions energy: -218.246 where: short stacking energy: -111.302 Base-Backbone interact. energy: -1.563 local terms energy: -122.788257 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -27.632 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: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -358.103789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.103789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.147281 (E_RNA) where: Base-Base interactions energy: -241.463 where: short stacking energy: -116.453 Base-Backbone interact. energy: -0.158 local terms energy: -116.526007 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -26.352 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: 11 Temperature: 1.050000 Total energy: -336.484976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.484976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.484976 (E_RNA) where: Base-Base interactions energy: -221.321 where: short stacking energy: -111.670 Base-Backbone interact. energy: -0.708 local terms energy: -114.455699 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -31.599 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: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -309.031845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.031845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.058031 (E_RNA) where: Base-Base interactions energy: -201.986 where: short stacking energy: -96.574 Base-Backbone interact. energy: -1.269 local terms energy: -105.802595 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -23.550 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: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -259.052858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.052858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.845403 (E_RNA) where: Base-Base interactions energy: -163.928 where: short stacking energy: -88.599 Base-Backbone interact. energy: 0.249 local terms energy: -102.166693 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -17.298 Dist. restrs. and SS energy: 6.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -268.265030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.265030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.303981 (E_RNA) where: Base-Base interactions energy: -165.442 where: short stacking energy: -88.165 Base-Backbone interact. energy: -1.036 local terms energy: -101.826036 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -18.051 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: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -245.403311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.403311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.424136 (E_RNA) where: Base-Base interactions energy: -145.717 where: short stacking energy: -72.079 Base-Backbone interact. energy: -0.663 local terms energy: -99.043372 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -12.424 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -216.329470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.329470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.772869 (E_RNA) where: Base-Base interactions energy: -127.118 where: short stacking energy: -61.990 Base-Backbone interact. energy: 0.241 local terms energy: -89.896113 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -10.861 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -208.483431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.483431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.682013 (E_RNA) where: Base-Base interactions energy: -124.147 where: short stacking energy: -61.896 Base-Backbone interact. energy: -0.293 local terms energy: -84.242002 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -9.597 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: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -346.880082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.880082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.919187 (E_RNA) where: Base-Base interactions energy: -218.001 where: short stacking energy: -115.008 Base-Backbone interact. energy: -0.287 local terms energy: -128.631161 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -31.948 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: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -350.042819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.042819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.059647 (E_RNA) where: Base-Base interactions energy: -220.122 where: short stacking energy: -113.925 Base-Backbone interact. energy: -0.350 local terms energy: -129.587116 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -33.266 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -342.014724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.014724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.014724 (E_RNA) where: Base-Base interactions energy: -221.816 where: short stacking energy: -107.363 Base-Backbone interact. energy: -0.128 local terms energy: -120.070122 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -31.917 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: 12 Temperature: 1.050000 Total energy: -329.718050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.718050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.000642 (E_RNA) where: Base-Base interactions energy: -221.163 where: short stacking energy: -96.952 Base-Backbone interact. energy: 0.823 local terms energy: -109.660984 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -22.384 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: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -294.369878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.369878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.337559 (E_RNA) where: Base-Base interactions energy: -180.438 where: short stacking energy: -108.617 Base-Backbone interact. energy: -0.884 local terms energy: -114.014670 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -22.990 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: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -273.324834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.324834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.373525 (E_RNA) where: Base-Base interactions energy: -165.612 where: short stacking energy: -86.977 Base-Backbone interact. energy: -0.442 local terms energy: -107.319997 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -22.821 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: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -227.062231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.062231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.270083 (E_RNA) where: Base-Base interactions energy: -135.374 where: short stacking energy: -74.001 Base-Backbone interact. energy: -0.219 local terms energy: -91.676767 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: -17.214 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -224.636004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.636004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.706815 (E_RNA) where: Base-Base interactions energy: -133.093 where: short stacking energy: -64.794 Base-Backbone interact. energy: -0.740 local terms energy: -90.874079 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -15.062 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: 12 Temperature: 1.300000 Total energy: -224.375400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.375400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.597810 (E_RNA) where: Base-Base interactions energy: -143.059 where: short stacking energy: -78.747 Base-Backbone interact. energy: 3.305 local terms energy: -84.844334 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -15.788 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -218.525156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.525156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.627106 (E_RNA) where: Base-Base interactions energy: -132.203 where: short stacking energy: -72.019 Base-Backbone interact. energy: -0.986 local terms energy: -85.439068 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -16.338 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: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -344.001144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.001144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.421124 (E_RNA) where: Base-Base interactions energy: -214.719 where: short stacking energy: -109.301 Base-Backbone interact. energy: -0.404 local terms energy: -129.297794 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -31.955 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: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -349.937525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.937525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.937525 (E_RNA) where: Base-Base interactions energy: -227.308 where: short stacking energy: -114.906 Base-Backbone interact. energy: -0.530 local terms energy: -122.099576 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -28.330 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: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -346.193648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.193648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.552992 (E_RNA) where: Base-Base interactions energy: -219.794 where: short stacking energy: -107.727 Base-Backbone interact. energy: -0.704 local terms energy: -126.054929 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -30.113 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: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -337.492018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.492018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.531520 (E_RNA) where: Base-Base interactions energy: -231.192 where: short stacking energy: -105.777 Base-Backbone interact. energy: 0.506 local terms energy: -106.845500 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -25.790 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: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -276.839244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.839244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.749055 (E_RNA) where: Base-Base interactions energy: -179.776 where: short stacking energy: -76.157 Base-Backbone interact. energy: -0.832 local terms energy: -98.141229 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -17.828 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -244.687222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.687222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.715605 (E_RNA) where: Base-Base interactions energy: -150.886 where: short stacking energy: -89.744 Base-Backbone interact. energy: 0.453 local terms energy: -94.282749 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -17.762 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: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -268.717407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.717407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.363700 (E_RNA) where: Base-Base interactions energy: -175.422 where: short stacking energy: -76.941 Base-Backbone interact. energy: -0.376 local terms energy: -93.565488 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -13.416 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: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -218.371542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.371542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.383598 (E_RNA) where: Base-Base interactions energy: -128.972 where: short stacking energy: -68.312 Base-Backbone interact. energy: -0.208 local terms energy: -89.203394 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -9.804 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: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -211.804038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.804038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.828985 (E_RNA) where: Base-Base interactions energy: -131.942 where: short stacking energy: -67.882 Base-Backbone interact. energy: -0.637 local terms energy: -79.249846 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -12.585 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: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -183.050964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.050964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.605438 (E_RNA) where: Base-Base interactions energy: -108.592 where: short stacking energy: -59.949 Base-Backbone interact. energy: -0.158 local terms energy: -74.855284 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -12.515 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -8.517 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -356.299860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.299860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.299860 (E_RNA) where: Base-Base interactions energy: -236.004 where: short stacking energy: -124.050 Base-Backbone interact. energy: -0.415 local terms energy: -119.880613 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -25.068 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: 14 Temperature: 0.950000 Total energy: -340.585283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.585283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.637054 (E_RNA) where: Base-Base interactions energy: -220.473 where: short stacking energy: -117.964 Base-Backbone interact. energy: -0.700 local terms energy: -119.464324 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -34.810 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: 14 Temperature: 1.000000 Total energy: -338.512017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.512017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.529885 (E_RNA) where: Base-Base interactions energy: -219.051 where: short stacking energy: -111.536 Base-Backbone interact. energy: -1.270 local terms energy: -118.209237 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -24.790 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: 14 Temperature: 1.050000 Total energy: -360.811346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.811346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.954717 (E_RNA) where: Base-Base interactions energy: -242.922 where: short stacking energy: -116.464 Base-Backbone interact. energy: -0.888 local terms energy: -117.145168 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -31.311 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: 14 Temperature: 1.100000 Total energy: -299.279346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.279346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.671515 (E_RNA) where: Base-Base interactions energy: -193.935 where: short stacking energy: -95.355 Base-Backbone interact. energy: -0.852 local terms energy: -105.884603 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -23.005 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -266.020805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.020805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.333792 (E_RNA) where: Base-Base interactions energy: -157.208 where: short stacking energy: -91.406 Base-Backbone interact. energy: -0.302 local terms energy: -108.823988 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -25.079 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: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -241.461083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.461083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.851832 (E_RNA) where: Base-Base interactions energy: -142.369 where: short stacking energy: -85.915 Base-Backbone interact. energy: -0.029 local terms energy: -99.454375 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -22.501 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: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -220.452355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.452355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.860900 (E_RNA) where: Base-Base interactions energy: -140.690 where: short stacking energy: -60.728 Base-Backbone interact. energy: 0.674 local terms energy: -80.845022 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -10.909 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: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -197.481359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.481359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.919433 (E_RNA) where: Base-Base interactions energy: -108.297 where: short stacking energy: -59.231 Base-Backbone interact. energy: -0.697 local terms energy: -88.925407 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -12.227 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: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -220.944253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.944253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.001159 (E_RNA) where: Base-Base interactions energy: -148.474 where: short stacking energy: -72.443 Base-Backbone interact. energy: -0.768 local terms energy: -71.759442 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -6.973 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: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -369.509180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.509180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.518623 (E_RNA) where: Base-Base interactions energy: -240.826 where: short stacking energy: -125.060 Base-Backbone interact. energy: -0.718 local terms energy: -127.974663 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -33.524 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: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -345.089458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.089458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.147130 (E_RNA) where: Base-Base interactions energy: -226.720 where: short stacking energy: -112.815 Base-Backbone interact. energy: -0.311 local terms energy: -118.115237 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -29.661 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: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -329.629977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.629977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.724918 (E_RNA) where: Base-Base interactions energy: -216.083 where: short stacking energy: -103.842 Base-Backbone interact. energy: -0.020 local terms energy: -113.622138 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -30.208 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -351.159857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.159857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.267229 (E_RNA) where: Base-Base interactions energy: -225.221 where: short stacking energy: -106.367 Base-Backbone interact. energy: -0.384 local terms energy: -125.662930 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -29.187 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -291.782530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.782530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.483130 (E_RNA) where: Base-Base interactions energy: -190.782 where: short stacking energy: -94.593 Base-Backbone interact. energy: -0.155 local terms energy: -103.546594 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -256.058352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.058352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.128699 (E_RNA) where: Base-Base interactions energy: -155.930 where: short stacking energy: -93.681 Base-Backbone interact. energy: -0.345 local terms energy: -99.853364 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -20.748 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -255.041711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.041711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.433398 (E_RNA) where: Base-Base interactions energy: -157.294 where: short stacking energy: -86.710 Base-Backbone interact. energy: 0.304 local terms energy: -98.443711 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -23.072 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: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -242.581167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.581167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.652456 (E_RNA) where: Base-Base interactions energy: -138.008 where: short stacking energy: -88.042 Base-Backbone interact. energy: -1.017 local terms energy: -103.627836 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -25.823 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: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -214.696069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.696069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.775534 (E_RNA) where: Base-Base interactions energy: -131.211 where: short stacking energy: -66.172 Base-Backbone interact. energy: 0.530 local terms energy: -84.093905 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -10.673 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: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -228.747942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.747942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.804238 (E_RNA) where: Base-Base interactions energy: -145.480 where: short stacking energy: -74.502 Base-Backbone interact. energy: -0.852 local terms energy: -82.471962 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -19.126 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: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -358.577028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.577028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.577028 (E_RNA) where: Base-Base interactions energy: -241.883 where: short stacking energy: -122.390 Base-Backbone interact. energy: 0.634 local terms energy: -117.327410 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -29.110 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: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -345.634093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.634093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.787162 (E_RNA) where: Base-Base interactions energy: -225.367 where: short stacking energy: -115.144 Base-Backbone interact. energy: -0.403 local terms energy: -120.017802 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -345.574130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.574130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.078579 (E_RNA) where: Base-Base interactions energy: -226.946 where: short stacking energy: -105.355 Base-Backbone interact. energy: 0.706 local terms energy: -119.838605 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -28.340 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -330.633362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.633362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.131713 (E_RNA) where: Base-Base interactions energy: -220.480 where: short stacking energy: -109.049 Base-Backbone interact. energy: -0.234 local terms energy: -110.418111 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -304.433865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.433865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.743435 (E_RNA) where: Base-Base interactions energy: -200.001 where: short stacking energy: -94.087 Base-Backbone interact. energy: -0.031 local terms energy: -107.711818 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -6.141 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -268.136118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.136118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.188821 (E_RNA) where: Base-Base interactions energy: -168.286 where: short stacking energy: -92.191 Base-Backbone interact. energy: 1.076 local terms energy: -100.978639 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -19.770 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: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -246.621373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.621373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.688059 (E_RNA) where: Base-Base interactions energy: -160.576 where: short stacking energy: -84.736 Base-Backbone interact. energy: -0.065 local terms energy: -86.047098 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -20.922 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -213.545574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.545574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.558467 (E_RNA) where: Base-Base interactions energy: -121.592 where: short stacking energy: -63.335 Base-Backbone interact. energy: -0.626 local terms energy: -91.340199 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -13.032 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: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -203.679892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.679892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.859959 (E_RNA) where: Base-Base interactions energy: -116.142 where: short stacking energy: -63.128 Base-Backbone interact. energy: -1.102 local terms energy: -86.615795 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -11.192 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -15.341 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -221.573059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.573059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.573059 (E_RNA) where: Base-Base interactions energy: -135.224 where: short stacking energy: -71.729 Base-Backbone interact. energy: 0.265 local terms energy: -86.613312 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -12.769 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: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -353.420001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.420001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.462944 (E_RNA) where: Base-Base interactions energy: -232.422 where: short stacking energy: -121.914 Base-Backbone interact. energy: -0.115 local terms energy: -120.926609 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -28.275 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: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -362.731001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.731001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.800906 (E_RNA) where: Base-Base interactions energy: -242.938 where: short stacking energy: -121.057 Base-Backbone interact. energy: -0.365 local terms energy: -119.497902 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -25.706 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: 17 Temperature: 1.000000 Total energy: -354.809235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.809235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.913986 (E_RNA) where: Base-Base interactions energy: -233.342 where: short stacking energy: -116.219 Base-Backbone interact. energy: -1.004 local terms energy: -120.567607 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -28.112 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: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -326.333120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.333120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.316727 (E_RNA) where: Base-Base interactions energy: -214.894 where: short stacking energy: -107.675 Base-Backbone interact. energy: 0.831 local terms energy: -114.253062 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -324.593575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.593575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.714185 (E_RNA) where: Base-Base interactions energy: -200.681 where: short stacking energy: -93.552 Base-Backbone interact. energy: -2.288 local terms energy: -121.744757 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -24.143 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: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -247.982927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.982927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.077896 (E_RNA) where: Base-Base interactions energy: -143.953 where: short stacking energy: -60.941 Base-Backbone interact. energy: -0.345 local terms energy: -103.780593 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -18.777 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: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -245.993713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.993713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.351613 (E_RNA) where: Base-Base interactions energy: -147.392 where: short stacking energy: -85.688 Base-Backbone interact. energy: -0.927 local terms energy: -98.031675 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -14.724 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -209.683644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.683644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.691544 (E_RNA) where: Base-Base interactions energy: -123.554 where: short stacking energy: -73.019 Base-Backbone interact. energy: -0.357 local terms energy: -85.781295 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -11.000 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: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -221.861924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.861924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.950683 (E_RNA) where: Base-Base interactions energy: -135.846 where: short stacking energy: -77.595 Base-Backbone interact. energy: -0.156 local terms energy: -85.948516 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -4.445 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -254.184127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.184127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.678289 (E_RNA) where: Base-Base interactions energy: -160.912 where: short stacking energy: -67.896 Base-Backbone interact. energy: -0.394 local terms energy: -93.372299 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -17.062 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: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -375.490818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.490818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.596220 (E_RNA) where: Base-Base interactions energy: -249.413 where: short stacking energy: -121.393 Base-Backbone interact. energy: -0.306 local terms energy: -125.877388 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -342.239884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.239884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.298289 (E_RNA) where: Base-Base interactions energy: -224.542 where: short stacking energy: -103.244 Base-Backbone interact. energy: -0.214 local terms energy: -117.542041 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -346.538080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.538080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.538080 (E_RNA) where: Base-Base interactions energy: -229.584 where: short stacking energy: -106.942 Base-Backbone interact. energy: -0.251 local terms energy: -116.703718 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -23.631 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: 18 Temperature: 1.050000 Total energy: -317.847980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.847980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.204026 (E_RNA) where: Base-Base interactions energy: -215.657 where: short stacking energy: -95.406 Base-Backbone interact. energy: 1.616 local terms energy: -106.163117 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -327.606590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.606590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.767463 (E_RNA) where: Base-Base interactions energy: -217.661 where: short stacking energy: -105.027 Base-Backbone interact. energy: -0.494 local terms energy: -109.612559 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -26.395 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -244.661057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.661057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.737912 (E_RNA) where: Base-Base interactions energy: -138.245 where: short stacking energy: -82.480 Base-Backbone interact. energy: -1.142 local terms energy: -105.350996 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -21.551 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: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -219.117697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.117697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.206943 (E_RNA) where: Base-Base interactions energy: -127.531 where: short stacking energy: -65.399 Base-Backbone interact. energy: 0.227 local terms energy: -91.903437 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -11.532 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: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -229.103764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.103764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.250815 (E_RNA) where: Base-Base interactions energy: -141.272 where: short stacking energy: -70.482 Base-Backbone interact. energy: 0.123 local terms energy: -88.101492 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -17.901 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -278.472372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.472372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.523384 (E_RNA) where: Base-Base interactions energy: -189.408 where: short stacking energy: -77.730 Base-Backbone interact. energy: -0.709 local terms energy: -88.406657 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -17.882 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: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -202.501520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.501520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.596239 (E_RNA) where: Base-Base interactions energy: -127.053 where: short stacking energy: -57.213 Base-Backbone interact. energy: -1.200 local terms energy: -74.342956 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -4.284 tors. eta vs tors. theta energy: -9.589 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -360.489094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.489094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.511159 (E_RNA) where: Base-Base interactions energy: -237.984 where: short stacking energy: -114.306 Base-Backbone interact. energy: -0.084 local terms energy: -122.443527 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -30.985 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -361.523003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.523003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.546390 (E_RNA) where: Base-Base interactions energy: -238.717 where: short stacking energy: -122.448 Base-Backbone interact. energy: -0.754 local terms energy: -122.075032 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -30.231 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: 19 Temperature: 1.000000 Total energy: -343.078949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.078949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.122197 (E_RNA) where: Base-Base interactions energy: -219.402 where: short stacking energy: -106.653 Base-Backbone interact. energy: -4.101 local terms energy: -119.619154 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -27.537 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: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -328.264018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.264018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.612788 (E_RNA) where: Base-Base interactions energy: -223.398 where: short stacking energy: -111.593 Base-Backbone interact. energy: -0.244 local terms energy: -105.971097 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -21.747 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -325.678705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.678705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.716247 (E_RNA) where: Base-Base interactions energy: -213.133 where: short stacking energy: -106.431 Base-Backbone interact. energy: -0.654 local terms energy: -111.929492 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -251.096538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.096538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.096538 (E_RNA) where: Base-Base interactions energy: -149.921 where: short stacking energy: -92.869 Base-Backbone interact. energy: 0.552 local terms energy: -101.727163 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -15.362 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: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -239.087785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.087785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.385115 (E_RNA) where: Base-Base interactions energy: -134.899 where: short stacking energy: -82.174 Base-Backbone interact. energy: -0.335 local terms energy: -104.151215 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -20.345 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: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -292.912880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.912880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.209140 (E_RNA) where: Base-Base interactions energy: -200.211 where: short stacking energy: -95.215 Base-Backbone interact. energy: -0.306 local terms energy: -92.692959 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -13.900 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -23.122 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: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -239.510319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.510319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.588980 (E_RNA) where: Base-Base interactions energy: -145.282 where: short stacking energy: -66.756 Base-Backbone interact. energy: -0.040 local terms energy: -94.267441 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -15.790 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: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -205.393653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.393653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.573906 (E_RNA) where: Base-Base interactions energy: -113.157 where: short stacking energy: -63.480 Base-Backbone interact. energy: -1.813 local terms energy: -90.604565 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -10.505 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: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -366.623853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.623853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.630079 (E_RNA) where: Base-Base interactions energy: -240.049 where: short stacking energy: -117.289 Base-Backbone interact. energy: -0.910 local terms energy: -125.671429 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -29.982 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: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -349.529061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.529061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.609622 (E_RNA) where: Base-Base interactions energy: -235.104 where: short stacking energy: -108.546 Base-Backbone interact. energy: 0.788 local terms energy: -115.293076 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -26.175 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: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -335.735312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.735312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.924947 (E_RNA) where: Base-Base interactions energy: -219.135 where: short stacking energy: -109.091 Base-Backbone interact. energy: -0.195 local terms energy: -116.595121 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -28.951 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -320.136262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.136262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.053396 (E_RNA) where: Base-Base interactions energy: -212.148 where: short stacking energy: -103.100 Base-Backbone interact. energy: -1.026 local terms energy: -110.879892 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -338.980120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.980120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.391857 (E_RNA) where: Base-Base interactions energy: -227.484 where: short stacking energy: -104.296 Base-Backbone interact. energy: 1.260 local terms energy: -113.167638 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -27.802 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -266.000774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.000774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.147630 (E_RNA) where: Base-Base interactions energy: -157.244 where: short stacking energy: -73.700 Base-Backbone interact. energy: -0.828 local terms energy: -108.075550 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -294.380631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.380631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.530578 (E_RNA) where: Base-Base interactions energy: -200.022 where: short stacking energy: -89.838 Base-Backbone interact. energy: -1.163 local terms energy: -93.345786 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -17.238 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: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -234.478517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.478517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.510438 (E_RNA) where: Base-Base interactions energy: -148.891 where: short stacking energy: -78.745 Base-Backbone interact. energy: -2.134 local terms energy: -83.485544 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -12.792 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: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -208.585703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.585703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.982647 (E_RNA) where: Base-Base interactions energy: -112.057 where: short stacking energy: -60.610 Base-Backbone interact. energy: -0.540 local terms energy: -96.385317 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -10.491 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -219.686736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.686736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.990076 (E_RNA) where: Base-Base interactions energy: -131.032 where: short stacking energy: -65.433 Base-Backbone interact. energy: -1.240 local terms energy: -87.717417 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -12.625 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: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -359.895047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.895047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.091654 (E_RNA) where: Base-Base interactions energy: -229.527 where: short stacking energy: -105.053 Base-Backbone interact. energy: -1.674 local terms energy: -128.890719 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -30.989 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: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -342.435599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.435599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.724117 (E_RNA) where: Base-Base interactions energy: -225.146 where: short stacking energy: -107.759 Base-Backbone interact. energy: -0.321 local terms energy: -117.256854 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -25.826 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: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -353.196113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.196113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.220866 (E_RNA) where: Base-Base interactions energy: -232.348 where: short stacking energy: -110.170 Base-Backbone interact. energy: -1.173 local terms energy: -119.700498 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -318.460866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.460866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.273074 (E_RNA) where: Base-Base interactions energy: -218.277 where: short stacking energy: -97.996 Base-Backbone interact. energy: 0.179 local terms energy: -102.175634 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -19.556 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -330.845886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.845886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.970321 (E_RNA) where: Base-Base interactions energy: -222.933 where: short stacking energy: -105.513 Base-Backbone interact. energy: -0.205 local terms energy: -107.832739 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -26.481 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: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -304.723365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.723365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.820850 (E_RNA) where: Base-Base interactions energy: -197.849 where: short stacking energy: -99.047 Base-Backbone interact. energy: -0.837 local terms energy: -106.134382 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -25.638 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: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -245.244895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.244895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.359605 (E_RNA) where: Base-Base interactions energy: -158.189 where: short stacking energy: -71.589 Base-Backbone interact. energy: -0.610 local terms energy: -86.561336 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -15.030 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: 21 Temperature: 1.250000 Total energy: -223.364861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.364861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.462933 (E_RNA) where: Base-Base interactions energy: -131.819 where: short stacking energy: -74.350 Base-Backbone interact. energy: -0.405 local terms energy: -91.239392 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -9.473 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -18.486 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: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -216.428696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.428696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.777182 (E_RNA) where: Base-Base interactions energy: -129.328 where: short stacking energy: -71.329 Base-Backbone interact. energy: 0.717 local terms energy: -88.166693 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -14.694 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: 21 Temperature: 1.350000 Total energy: -194.502680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.502680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.823001 (E_RNA) where: Base-Base interactions energy: -105.158 where: short stacking energy: -59.466 Base-Backbone interact. energy: -0.290 local terms energy: -89.375683 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -4.873 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: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -364.784711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.784711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.784711 (E_RNA) where: Base-Base interactions energy: -240.044 where: short stacking energy: -107.039 Base-Backbone interact. energy: -0.417 local terms energy: -124.323849 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -31.480 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: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -352.635874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.635874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.793505 (E_RNA) where: Base-Base interactions energy: -231.638 where: short stacking energy: -117.435 Base-Backbone interact. energy: -0.355 local terms energy: -120.800542 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -31.415 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: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -327.749496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.749496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.856853 (E_RNA) where: Base-Base interactions energy: -215.700 where: short stacking energy: -101.441 Base-Backbone interact. energy: -0.119 local terms energy: -112.037811 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -24.987 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -326.853717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.853717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.873727 (E_RNA) where: Base-Base interactions energy: -216.022 where: short stacking energy: -98.375 Base-Backbone interact. energy: -0.440 local terms energy: -110.412504 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -21.194 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: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -328.731735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.731735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.940300 (E_RNA) where: Base-Base interactions energy: -214.354 where: short stacking energy: -109.503 Base-Backbone interact. energy: -2.171 local terms energy: -112.414790 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -310.044395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.044395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.224162 (E_RNA) where: Base-Base interactions energy: -206.886 where: short stacking energy: -93.421 Base-Backbone interact. energy: 2.352 local terms energy: -105.689664 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -24.395 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: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -225.410763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.410763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.512083 (E_RNA) where: Base-Base interactions energy: -134.472 where: short stacking energy: -56.505 Base-Backbone interact. energy: -0.507 local terms energy: -90.533231 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -10.023 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: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -215.121283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.121283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.160447 (E_RNA) where: Base-Base interactions energy: -125.153 where: short stacking energy: -68.746 Base-Backbone interact. energy: -0.346 local terms energy: -89.661268 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -12.506 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: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -203.116003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.116003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.570084 (E_RNA) where: Base-Base interactions energy: -124.691 where: short stacking energy: -58.926 Base-Backbone interact. energy: 0.440 local terms energy: -79.319509 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -2.246 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -215.096468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.096468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.096468 (E_RNA) where: Base-Base interactions energy: -126.869 where: short stacking energy: -64.396 Base-Backbone interact. energy: -0.343 local terms energy: -87.884717 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -11.016 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: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -363.612103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.612103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.612103 (E_RNA) where: Base-Base interactions energy: -241.180 where: short stacking energy: -112.139 Base-Backbone interact. energy: -0.347 local terms energy: -122.084962 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -30.026 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: 23 Temperature: 0.950000 Total energy: -350.085261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.085261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.212780 (E_RNA) where: Base-Base interactions energy: -231.643 where: short stacking energy: -100.871 Base-Backbone interact. energy: 0.071 local terms energy: -118.641284 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -29.694 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: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -344.243312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.243312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.382647 (E_RNA) where: Base-Base interactions energy: -223.775 where: short stacking energy: -104.999 Base-Backbone interact. energy: -0.049 local terms energy: -120.557889 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -32.771 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: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -347.727291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.727291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.727291 (E_RNA) where: Base-Base interactions energy: -234.810 where: short stacking energy: -100.208 Base-Backbone interact. energy: -1.856 local terms energy: -111.061167 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -22.874 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: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -305.154161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.154161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.219265 (E_RNA) where: Base-Base interactions energy: -211.026 where: short stacking energy: -99.531 Base-Backbone interact. energy: -0.921 local terms energy: -93.271732 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -22.172 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: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -328.303879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.303879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.502673 (E_RNA) where: Base-Base interactions energy: -222.293 where: short stacking energy: -111.150 Base-Backbone interact. energy: -0.156 local terms energy: -106.053344 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -22.423 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: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -245.522583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.522583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.592600 (E_RNA) where: Base-Base interactions energy: -143.188 where: short stacking energy: -77.864 Base-Backbone interact. energy: -0.030 local terms energy: -102.374730 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -17.719 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: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -289.033066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.033066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.149174 (E_RNA) where: Base-Base interactions energy: -186.917 where: short stacking energy: -95.144 Base-Backbone interact. energy: -0.018 local terms energy: -102.213971 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -23.044 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: 23 Temperature: 1.300000 Total energy: -209.138698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.138698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.343616 (E_RNA) where: Base-Base interactions energy: -116.312 where: short stacking energy: -58.384 Base-Backbone interact. energy: -1.727 local terms energy: -91.303947 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -14.048 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: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -199.896328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.896328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.313374 (E_RNA) where: Base-Base interactions energy: -121.070 where: short stacking energy: -66.718 Base-Backbone interact. energy: -1.413 local terms energy: -77.831098 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -13.293 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -355.675956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.675956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.691307 (E_RNA) where: Base-Base interactions energy: -235.212 where: short stacking energy: -115.349 Base-Backbone interact. energy: -1.191 local terms energy: -119.288395 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -27.605 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -357.483780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.483780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.519529 (E_RNA) where: Base-Base interactions energy: -239.648 where: short stacking energy: -109.221 Base-Backbone interact. energy: -0.282 local terms energy: -117.589843 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -28.918 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: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -345.733410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.733410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.749229 (E_RNA) where: Base-Base interactions energy: -219.938 where: short stacking energy: -113.638 Base-Backbone interact. energy: -0.013 local terms energy: -125.798435 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -28.783 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: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -345.356220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.356220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.382594 (E_RNA) where: Base-Base interactions energy: -228.695 where: short stacking energy: -126.914 Base-Backbone interact. energy: 3.101 local terms energy: -119.788411 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -34.126 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: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -312.350755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.350755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.441898 (E_RNA) where: Base-Base interactions energy: -207.396 where: short stacking energy: -105.093 Base-Backbone interact. energy: 0.197 local terms energy: -105.243256 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -26.954 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: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -297.669657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.669657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.869919 (E_RNA) where: Base-Base interactions energy: -192.314 where: short stacking energy: -82.704 Base-Backbone interact. energy: -1.004 local terms energy: -104.551420 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -24.398 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: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -306.468464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.468464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.468464 (E_RNA) where: Base-Base interactions energy: -187.499 where: short stacking energy: -84.245 Base-Backbone interact. energy: -1.638 local terms energy: -117.331293 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -24.435 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: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -233.945468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.945468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.004457 (E_RNA) where: Base-Base interactions energy: -146.885 where: short stacking energy: -79.359 Base-Backbone interact. energy: -0.797 local terms energy: -86.322389 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -13.665 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -199.116492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.116492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.546541 (E_RNA) where: Base-Base interactions energy: -104.280 where: short stacking energy: -58.491 Base-Backbone interact. energy: -0.220 local terms energy: -95.046767 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -15.215 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: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -200.253462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.253462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.299691 (E_RNA) where: Base-Base interactions energy: -112.247 where: short stacking energy: -62.728 Base-Backbone interact. energy: -0.563 local terms energy: -87.490234 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -9.733 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: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -355.728837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.728837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.779874 (E_RNA) where: Base-Base interactions energy: -223.932 where: short stacking energy: -118.361 Base-Backbone interact. energy: -1.127 local terms energy: -130.720280 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -32.127 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: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -360.629707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.629707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.829032 (E_RNA) where: Base-Base interactions energy: -233.407 where: short stacking energy: -119.985 Base-Backbone interact. energy: -0.054 local terms energy: -127.367885 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -32.749 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: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -351.482137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.482137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.490968 (E_RNA) where: Base-Base interactions energy: -232.355 where: short stacking energy: -112.589 Base-Backbone interact. energy: -1.772 local terms energy: -117.363112 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -29.533 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: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -325.997448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.997448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.060797 (E_RNA) where: Base-Base interactions energy: -226.120 where: short stacking energy: -104.903 Base-Backbone interact. energy: -1.774 local terms energy: -98.167026 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -22.601 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: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -326.294626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.294626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.489634 (E_RNA) where: Base-Base interactions energy: -212.036 where: short stacking energy: -116.740 Base-Backbone interact. energy: -0.494 local terms energy: -113.959219 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -32.089 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: 25 Temperature: 1.150000 Total energy: -323.053496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.053496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.265378 (E_RNA) where: Base-Base interactions energy: -223.970 where: short stacking energy: -107.534 Base-Backbone interact. energy: -0.535 local terms energy: -98.760251 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -26.041 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: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -288.304055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.304055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.447828 (E_RNA) where: Base-Base interactions energy: -184.068 where: short stacking energy: -92.504 Base-Backbone interact. energy: -1.870 local terms energy: -102.509853 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -24.016 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: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -216.842066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.842066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.890603 (E_RNA) where: Base-Base interactions energy: -118.062 where: short stacking energy: -65.198 Base-Backbone interact. energy: -0.160 local terms energy: -98.668429 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -16.690 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: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -205.973458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.973458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.112690 (E_RNA) where: Base-Base interactions energy: -121.703 where: short stacking energy: -50.303 Base-Backbone interact. energy: 0.300 local terms energy: -84.709805 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -6.340 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -192.401048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.401048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.669647 (E_RNA) where: Base-Base interactions energy: -111.094 where: short stacking energy: -56.287 Base-Backbone interact. energy: -0.019 local terms energy: -81.556505 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -372.558419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.558419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.631240 (E_RNA) where: Base-Base interactions energy: -241.679 where: short stacking energy: -122.302 Base-Backbone interact. energy: -0.647 local terms energy: -130.305631 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -31.393 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: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -340.086426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.086426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.115806 (E_RNA) where: Base-Base interactions energy: -222.590 where: short stacking energy: -112.442 Base-Backbone interact. energy: -0.142 local terms energy: -117.384514 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -30.934 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: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -341.832921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.832921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.929518 (E_RNA) where: Base-Base interactions energy: -229.587 where: short stacking energy: -106.058 Base-Backbone interact. energy: -0.242 local terms energy: -112.100270 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -24.624 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: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -325.794710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.794710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.841237 (E_RNA) where: Base-Base interactions energy: -213.657 where: short stacking energy: -107.307 Base-Backbone interact. energy: -0.050 local terms energy: -112.134759 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -23.321 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -315.012267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.012267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.112393 (E_RNA) where: Base-Base interactions energy: -206.373 where: short stacking energy: -112.082 Base-Backbone interact. energy: 0.818 local terms energy: -109.557531 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -24.081 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: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -332.167875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.167875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.469646 (E_RNA) where: Base-Base interactions energy: -220.406 where: short stacking energy: -110.760 Base-Backbone interact. energy: -0.324 local terms energy: -111.739756 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -29.162 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: 26 Temperature: 1.200000 Total energy: -309.926815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.926815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.510643 (E_RNA) where: Base-Base interactions energy: -205.180 where: short stacking energy: -99.091 Base-Backbone interact. energy: -1.910 local terms energy: -103.420667 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -26.405 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: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -226.846684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.846684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.885602 (E_RNA) where: Base-Base interactions energy: -140.846 where: short stacking energy: -85.354 Base-Backbone interact. energy: -0.845 local terms energy: -85.194770 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -14.143 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: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -205.127715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.127715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.301407 (E_RNA) where: Base-Base interactions energy: -124.370 where: short stacking energy: -74.382 Base-Backbone interact. energy: 1.212 local terms energy: -82.143943 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -14.821 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: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -211.950929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.950929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.171326 (E_RNA) where: Base-Base interactions energy: -118.732 where: short stacking energy: -56.024 Base-Backbone interact. energy: -0.742 local terms energy: -92.697748 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -15.184 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: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -370.437928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.437928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.437928 (E_RNA) where: Base-Base interactions energy: -241.056 where: short stacking energy: -120.732 Base-Backbone interact. energy: -0.807 local terms energy: -128.574543 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -30.049 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: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -354.491025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.491025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.668832 (E_RNA) where: Base-Base interactions energy: -231.111 where: short stacking energy: -122.779 Base-Backbone interact. energy: 0.315 local terms energy: -123.873025 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -30.722 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: 27 Temperature: 1.000000 Total energy: -334.146450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.146450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.238001 (E_RNA) where: Base-Base interactions energy: -223.734 where: short stacking energy: -103.164 Base-Backbone interact. energy: -0.433 local terms energy: -110.071215 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -28.675 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: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -328.392555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.392555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.457391 (E_RNA) where: Base-Base interactions energy: -216.587 where: short stacking energy: -103.103 Base-Backbone interact. energy: 0.107 local terms energy: -111.977448 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -27.114 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: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -303.984697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.984697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.064558 (E_RNA) where: Base-Base interactions energy: -194.396 where: short stacking energy: -90.607 Base-Backbone interact. energy: -1.646 local terms energy: -108.022485 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -27.399 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: 27 Temperature: 1.150000 Total energy: -296.686808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.686808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.767601 (E_RNA) where: Base-Base interactions energy: -195.976 where: short stacking energy: -92.971 Base-Backbone interact. energy: -0.234 local terms energy: -100.557676 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -25.134 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: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -303.115197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.115197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.139031 (E_RNA) where: Base-Base interactions energy: -202.235 where: short stacking energy: -105.269 Base-Backbone interact. energy: -0.056 local terms energy: -100.847798 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -25.570 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: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -207.686311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.686311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.812730 (E_RNA) where: Base-Base interactions energy: -120.584 where: short stacking energy: -60.325 Base-Backbone interact. energy: -0.324 local terms energy: -86.904682 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -1.131 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -214.895277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.895277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.084237 (E_RNA) where: Base-Base interactions energy: -132.272 where: short stacking energy: -76.145 Base-Backbone interact. energy: -0.062 local terms energy: -82.750852 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -13.580 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: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -195.595621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.595621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.846874 (E_RNA) where: Base-Base interactions energy: -117.857 where: short stacking energy: -71.165 Base-Backbone interact. energy: -0.122 local terms energy: -77.868279 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -16.713 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -351.686415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.686415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.730988 (E_RNA) where: Base-Base interactions energy: -228.008 where: short stacking energy: -121.128 Base-Backbone interact. energy: -0.645 local terms energy: -123.077879 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -31.196 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -362.810448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.810448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.827508 (E_RNA) where: Base-Base interactions energy: -237.485 where: short stacking energy: -103.630 Base-Backbone interact. energy: -1.366 local terms energy: -123.975960 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -27.230 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: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -347.145872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.145872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.145872 (E_RNA) where: Base-Base interactions energy: -230.644 where: short stacking energy: -112.553 Base-Backbone interact. energy: -0.504 local terms energy: -115.998227 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -32.550 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: 28 Temperature: 1.050000 Total energy: -335.099480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.099480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.127277 (E_RNA) where: Base-Base interactions energy: -216.521 where: short stacking energy: -97.441 Base-Backbone interact. energy: -0.425 local terms energy: -118.180617 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -318.224223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.224223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.273570 (E_RNA) where: Base-Base interactions energy: -207.869 where: short stacking energy: -100.758 Base-Backbone interact. energy: -0.267 local terms energy: -110.137506 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -31.695 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: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -282.073740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.073740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.084109 (E_RNA) where: Base-Base interactions energy: -180.356 where: short stacking energy: -91.210 Base-Backbone interact. energy: -1.084 local terms energy: -100.643570 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -20.312 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: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -235.623083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.623083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.642358 (E_RNA) where: Base-Base interactions energy: -147.573 where: short stacking energy: -81.549 Base-Backbone interact. energy: -0.390 local terms energy: -87.679568 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -16.554 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: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -306.226540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.226540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.860529 (E_RNA) where: Base-Base interactions energy: -202.353 where: short stacking energy: -104.902 Base-Backbone interact. energy: -0.810 local terms energy: -103.697143 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -24.122 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -208.005893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.005893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.033627 (E_RNA) where: Base-Base interactions energy: -120.890 where: short stacking energy: -59.330 Base-Backbone interact. energy: -1.420 local terms energy: -85.722731 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -8.483 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: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -198.868393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.868393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.931440 (E_RNA) where: Base-Base interactions energy: -118.949 where: short stacking energy: -64.275 Base-Backbone interact. energy: 0.308 local terms energy: -80.291293 where: bonds (distance) C4'-P energy: -10.419 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -15.927 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: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -360.355815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.355815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.421933 (E_RNA) where: Base-Base interactions energy: -233.764 where: short stacking energy: -108.196 Base-Backbone interact. energy: -2.797 local terms energy: -123.861093 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -29.345 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: 29 Temperature: 0.950000 Total energy: -361.323913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.323913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.436629 (E_RNA) where: Base-Base interactions energy: -241.440 where: short stacking energy: -119.322 Base-Backbone interact. energy: -0.061 local terms energy: -119.935180 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -30.785 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -351.505427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.505427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.757713 (E_RNA) where: Base-Base interactions energy: -227.079 where: short stacking energy: -113.656 Base-Backbone interact. energy: -0.433 local terms energy: -124.245927 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -330.031442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.031442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.050876 (E_RNA) where: Base-Base interactions energy: -207.212 where: short stacking energy: -102.047 Base-Backbone interact. energy: 0.125 local terms energy: -122.963307 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -26.686 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -317.906442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.906442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.153415 (E_RNA) where: Base-Base interactions energy: -201.608 where: short stacking energy: -104.005 Base-Backbone interact. energy: -0.020 local terms energy: -116.525316 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -286.095756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.095756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.370968 (E_RNA) where: Base-Base interactions energy: -187.393 where: short stacking energy: -85.817 Base-Backbone interact. energy: -0.972 local terms energy: -98.005402 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -19.789 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -228.205078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.205078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.205078 (E_RNA) where: Base-Base interactions energy: -136.134 where: short stacking energy: -75.226 Base-Backbone interact. energy: -1.340 local terms energy: -90.731264 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -12.055 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: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -292.175702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.175702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.906419 (E_RNA) where: Base-Base interactions energy: -192.800 where: short stacking energy: -88.479 Base-Backbone interact. energy: -1.287 local terms energy: -98.819647 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -220.295055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.295055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.324149 (E_RNA) where: Base-Base interactions energy: -123.278 where: short stacking energy: -61.906 Base-Backbone interact. energy: -0.998 local terms energy: -96.048721 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -11.390 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: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -203.123435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.123435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.336993 (E_RNA) where: Base-Base interactions energy: -112.751 where: short stacking energy: -65.162 Base-Backbone interact. energy: 0.450 local terms energy: -91.036391 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -14.161 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: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -360.070354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.070354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.394764 (E_RNA) where: Base-Base interactions energy: -239.930 where: short stacking energy: -111.637 Base-Backbone interact. energy: -1.180 local terms energy: -119.284565 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -31.114 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -356.191454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.191454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.222223 (E_RNA) where: Base-Base interactions energy: -241.819 where: short stacking energy: -123.259 Base-Backbone interact. energy: -0.596 local terms energy: -113.806808 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -28.404 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: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -354.406989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.406989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.489641 (E_RNA) where: Base-Base interactions energy: -233.103 where: short stacking energy: -117.000 Base-Backbone interact. energy: 2.675 local terms energy: -124.060787 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -33.793 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: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -345.940918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.940918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.088878 (E_RNA) where: Base-Base interactions energy: -227.187 where: short stacking energy: -114.010 Base-Backbone interact. energy: -0.967 local terms energy: -117.934646 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -25.945 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: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -307.753669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.753669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.831374 (E_RNA) where: Base-Base interactions energy: -192.717 where: short stacking energy: -97.933 Base-Backbone interact. energy: -0.986 local terms energy: -114.128989 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -21.435 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: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -273.396980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.396980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.421664 (E_RNA) where: Base-Base interactions energy: -173.059 where: short stacking energy: -90.756 Base-Backbone interact. energy: -0.120 local terms energy: -100.243246 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -18.132 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: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -283.467672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.467672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.471728 (E_RNA) where: Base-Base interactions energy: -177.892 where: short stacking energy: -77.995 Base-Backbone interact. energy: -0.133 local terms energy: -105.446881 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -20.879 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: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -209.513621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.513621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.563732 (E_RNA) where: Base-Base interactions energy: -123.111 where: short stacking energy: -68.618 Base-Backbone interact. energy: -0.212 local terms energy: -86.240467 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -13.106 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: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -228.787912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.787912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.910927 (E_RNA) where: Base-Base interactions energy: -137.754 where: short stacking energy: -79.615 Base-Backbone interact. energy: -0.263 local terms energy: -90.893825 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -19.865 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: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -200.850593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.850593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.677849 (E_RNA) where: Base-Base interactions energy: -118.786 where: short stacking energy: -73.910 Base-Backbone interact. energy: -0.188 local terms energy: -82.703530 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -13.464 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: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -379.449322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.449322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.596062 (E_RNA) where: Base-Base interactions energy: -257.788 where: short stacking energy: -116.925 Base-Backbone interact. energy: -0.708 local terms energy: -121.099542 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -26.548 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: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -358.352987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.352987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.352987 (E_RNA) where: Base-Base interactions energy: -240.174 where: short stacking energy: -113.186 Base-Backbone interact. energy: -0.152 local terms energy: -118.027013 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -23.805 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: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -346.427273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.427273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.448782 (E_RNA) where: Base-Base interactions energy: -229.795 where: short stacking energy: -117.847 Base-Backbone interact. energy: -1.356 local terms energy: -115.298030 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -316.282951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.282951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.285332 (E_RNA) where: Base-Base interactions energy: -206.077 where: short stacking energy: -104.568 Base-Backbone interact. energy: -0.366 local terms energy: -109.842377 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -332.731704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.731704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.741652 (E_RNA) where: Base-Base interactions energy: -221.408 where: short stacking energy: -105.597 Base-Backbone interact. energy: -0.323 local terms energy: -111.010430 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -23.150 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: 31 Temperature: 1.150000 Total energy: -261.988915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.988915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.083533 (E_RNA) where: Base-Base interactions energy: -169.241 where: short stacking energy: -82.834 Base-Backbone interact. energy: -0.247 local terms energy: -92.596116 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -18.680 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: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -292.642782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.642782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.817743 (E_RNA) where: Base-Base interactions energy: -203.603 where: short stacking energy: -96.983 Base-Backbone interact. energy: 0.429 local terms energy: -89.643890 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -21.531 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: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -227.635399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.635399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.728838 (E_RNA) where: Base-Base interactions energy: -137.092 where: short stacking energy: -74.134 Base-Backbone interact. energy: -1.624 local terms energy: -89.013093 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -15.748 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: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -229.000860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.000860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.060702 (E_RNA) where: Base-Base interactions energy: -135.548 where: short stacking energy: -70.021 Base-Backbone interact. energy: -1.215 local terms energy: -92.297282 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -13.579 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: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -206.291524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.291524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.458392 (E_RNA) where: Base-Base interactions energy: -137.513 where: short stacking energy: -63.778 Base-Backbone interact. energy: -0.457 local terms energy: -68.488344 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -7.979 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: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -361.964902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.964902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.009104 (E_RNA) where: Base-Base interactions energy: -241.213 where: short stacking energy: -110.299 Base-Backbone interact. energy: -0.019 local terms energy: -120.777165 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -27.174 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: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -351.412340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.412340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.421880 (E_RNA) where: Base-Base interactions energy: -227.027 where: short stacking energy: -109.646 Base-Backbone interact. energy: -0.056 local terms energy: -124.337973 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -29.387 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: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -359.025196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.025196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.047422 (E_RNA) where: Base-Base interactions energy: -226.811 where: short stacking energy: -108.054 Base-Backbone interact. energy: -2.000 local terms energy: -130.236051 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -320.860062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.860062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.958888 (E_RNA) where: Base-Base interactions energy: -205.024 where: short stacking energy: -96.087 Base-Backbone interact. energy: -1.851 local terms energy: -114.083672 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -26.766 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: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -326.226965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.226965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.381731 (E_RNA) where: Base-Base interactions energy: -211.897 where: short stacking energy: -108.535 Base-Backbone interact. energy: -1.017 local terms energy: -113.467826 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -28.845 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: 32 Temperature: 1.150000 Total energy: -284.700430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.700430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.723338 (E_RNA) where: Base-Base interactions energy: -187.691 where: short stacking energy: -99.070 Base-Backbone interact. energy: -0.037 local terms energy: -96.994790 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -25.035 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: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -311.266395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.266395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.288698 (E_RNA) where: Base-Base interactions energy: -208.250 where: short stacking energy: -97.053 Base-Backbone interact. energy: -0.205 local terms energy: -102.834187 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -24.555 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: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -211.912398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.912398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.912398 (E_RNA) where: Base-Base interactions energy: -124.903 where: short stacking energy: -68.477 Base-Backbone interact. energy: 1.246 local terms energy: -88.255259 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -11.656 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: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -226.496397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.496397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.496397 (E_RNA) where: Base-Base interactions energy: -139.701 where: short stacking energy: -70.989 Base-Backbone interact. energy: 1.133 local terms energy: -87.929187 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -21.762 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: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -234.351445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.351445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.642053 (E_RNA) where: Base-Base interactions energy: -148.622 where: short stacking energy: -84.411 Base-Backbone interact. energy: -0.139 local terms energy: -85.880828 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -18.292 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: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -363.287922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.287922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.287922 (E_RNA) where: Base-Base interactions energy: -237.859 where: short stacking energy: -113.804 Base-Backbone interact. energy: -0.229 local terms energy: -125.199984 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -29.178 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: 33 Temperature: 0.950000 Total energy: -352.653121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.653121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.667981 (E_RNA) where: Base-Base interactions energy: -235.081 where: short stacking energy: -112.870 Base-Backbone interact. energy: -0.039 local terms energy: -117.548012 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -33.254 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: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -346.808441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.808441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.881388 (E_RNA) where: Base-Base interactions energy: -239.714 where: short stacking energy: -124.567 Base-Backbone interact. energy: -0.269 local terms energy: -106.898307 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -33.830 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: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -328.595465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.595465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.603138 (E_RNA) where: Base-Base interactions energy: -209.820 where: short stacking energy: -97.544 Base-Backbone interact. energy: -0.665 local terms energy: -118.118098 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -27.259 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: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -309.006478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.006478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.144628 (E_RNA) where: Base-Base interactions energy: -198.697 where: short stacking energy: -98.194 Base-Backbone interact. energy: -0.752 local terms energy: -109.695651 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -23.106 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: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -310.875713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.875713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.909565 (E_RNA) where: Base-Base interactions energy: -207.741 where: short stacking energy: -102.592 Base-Backbone interact. energy: -0.125 local terms energy: -103.043523 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -25.658 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: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -283.825810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.825810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.825810 (E_RNA) where: Base-Base interactions energy: -185.476 where: short stacking energy: -99.651 Base-Backbone interact. energy: -1.807 local terms energy: -96.543340 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -27.674 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: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -227.622178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.622178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.918819 (E_RNA) where: Base-Base interactions energy: -135.942 where: short stacking energy: -86.119 Base-Backbone interact. energy: -0.594 local terms energy: -91.382659 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -16.617 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: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -196.045373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.045373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.353252 (E_RNA) where: Base-Base interactions energy: -113.869 where: short stacking energy: -69.474 Base-Backbone interact. energy: -0.640 local terms energy: -81.843944 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -6.114 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: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -206.117378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.117378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.328370 (E_RNA) where: Base-Base interactions energy: -119.490 where: short stacking energy: -62.427 Base-Backbone interact. energy: -0.235 local terms energy: -86.603267 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -6.159 tors. eta vs tors. theta energy: -15.511 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: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -358.374077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.374077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.394447 (E_RNA) where: Base-Base interactions energy: -229.048 where: short stacking energy: -107.006 Base-Backbone interact. energy: -4.611 local terms energy: -124.735916 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -349.254439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.254439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.355874 (E_RNA) where: Base-Base interactions energy: -238.718 where: short stacking energy: -117.984 Base-Backbone interact. energy: -0.561 local terms energy: -110.077649 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -25.620 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: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -335.975705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.975705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.071756 (E_RNA) where: Base-Base interactions energy: -224.406 where: short stacking energy: -96.671 Base-Backbone interact. energy: -1.108 local terms energy: -110.557470 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -26.791 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: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -352.292277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.292277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.362140 (E_RNA) where: Base-Base interactions energy: -228.144 where: short stacking energy: -121.345 Base-Backbone interact. energy: -0.206 local terms energy: -124.012307 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -33.180 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: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -311.733378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.733378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.784930 (E_RNA) where: Base-Base interactions energy: -204.078 where: short stacking energy: -95.376 Base-Backbone interact. energy: -1.238 local terms energy: -106.468389 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -25.146 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: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -317.502599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.502599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.539509 (E_RNA) where: Base-Base interactions energy: -209.902 where: short stacking energy: -98.139 Base-Backbone interact. energy: 1.066 local terms energy: -108.702639 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -24.027 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: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -280.481439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.481439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.584475 (E_RNA) where: Base-Base interactions energy: -181.221 where: short stacking energy: -86.938 Base-Backbone interact. energy: -0.926 local terms energy: -98.437470 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -18.007 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: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -223.967703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.967703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.148604 (E_RNA) where: Base-Base interactions energy: -130.581 where: short stacking energy: -76.436 Base-Backbone interact. energy: -0.178 local terms energy: -93.389711 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -16.768 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -208.784783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.784783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.788432 (E_RNA) where: Base-Base interactions energy: -123.261 where: short stacking energy: -57.624 Base-Backbone interact. energy: -0.140 local terms energy: -85.387535 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -4.592 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: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -187.923135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.923135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.022468 (E_RNA) where: Base-Base interactions energy: -111.577 where: short stacking energy: -58.280 Base-Backbone interact. energy: -0.164 local terms energy: -76.281598 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -12.674 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -8.432 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: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -371.422015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.422015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.463356 (E_RNA) where: Base-Base interactions energy: -243.570 where: short stacking energy: -120.728 Base-Backbone interact. energy: -1.715 local terms energy: -126.178072 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -32.582 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: 35 Temperature: 0.950000 Total energy: -337.773382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.773382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.972862 (E_RNA) where: Base-Base interactions energy: -224.494 where: short stacking energy: -111.259 Base-Backbone interact. energy: -0.012 local terms energy: -113.467298 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -24.051 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: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -348.429033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.429033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.444734 (E_RNA) where: Base-Base interactions energy: -233.328 where: short stacking energy: -113.313 Base-Backbone interact. energy: -0.669 local terms energy: -114.447042 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -23.071 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: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -360.696860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.696860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.960984 (E_RNA) where: Base-Base interactions energy: -236.533 where: short stacking energy: -120.632 Base-Backbone interact. energy: -0.447 local terms energy: -123.980728 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -29.408 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: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -326.424670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.424670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.507404 (E_RNA) where: Base-Base interactions energy: -212.175 where: short stacking energy: -104.637 Base-Backbone interact. energy: -1.075 local terms energy: -113.257691 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -27.496 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: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -327.485785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.485785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.622934 (E_RNA) where: Base-Base interactions energy: -225.560 where: short stacking energy: -108.947 Base-Backbone interact. energy: -0.383 local terms energy: -101.679790 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -267.085347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.085347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.092978 (E_RNA) where: Base-Base interactions energy: -180.148 where: short stacking energy: -91.154 Base-Backbone interact. energy: -0.532 local terms energy: -86.413437 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -17.314 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: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -233.563052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.563052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.807446 (E_RNA) where: Base-Base interactions energy: -142.362 where: short stacking energy: -81.648 Base-Backbone interact. energy: -0.290 local terms energy: -91.154951 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -15.031 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -211.459231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.459231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.691678 (E_RNA) where: Base-Base interactions energy: -137.273 where: short stacking energy: -71.221 Base-Backbone interact. energy: -2.483 local terms energy: -71.935631 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: -7.998 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: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -216.299426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.299426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.325335 (E_RNA) where: Base-Base interactions energy: -123.807 where: short stacking energy: -67.466 Base-Backbone interact. energy: -0.602 local terms energy: -91.916074 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -14.701 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: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -359.423227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.423227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.455370 (E_RNA) where: Base-Base interactions energy: -243.465 where: short stacking energy: -115.796 Base-Backbone interact. energy: -1.002 local terms energy: -114.988095 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -28.788 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -370.765462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.765462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.807153 (E_RNA) where: Base-Base interactions energy: -248.303 where: short stacking energy: -127.796 Base-Backbone interact. energy: 0.587 local terms energy: -123.090835 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -359.405045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.405045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.567713 (E_RNA) where: Base-Base interactions energy: -252.801 where: short stacking energy: -118.689 Base-Backbone interact. energy: -1.345 local terms energy: -105.422325 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -24.572 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: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -332.294239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.294239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.501402 (E_RNA) where: Base-Base interactions energy: -224.724 where: short stacking energy: -110.742 Base-Backbone interact. energy: -0.177 local terms energy: -107.600043 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -309.998531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.998531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.111232 (E_RNA) where: Base-Base interactions energy: -203.040 where: short stacking energy: -101.636 Base-Backbone interact. energy: -0.838 local terms energy: -106.233017 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -304.311853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.311853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.344831 (E_RNA) where: Base-Base interactions energy: -200.362 where: short stacking energy: -90.793 Base-Backbone interact. energy: -1.548 local terms energy: -102.434556 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -275.598066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.598066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.645352 (E_RNA) where: Base-Base interactions energy: -169.885 where: short stacking energy: -87.761 Base-Backbone interact. energy: -0.317 local terms energy: -105.443410 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -22.520 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: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -220.917715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.917715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.000558 (E_RNA) where: Base-Base interactions energy: -131.967 where: short stacking energy: -63.212 Base-Backbone interact. energy: -1.441 local terms energy: -87.592036 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -11.055 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: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -207.406722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.406722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.622530 (E_RNA) where: Base-Base interactions energy: -121.705 where: short stacking energy: -56.502 Base-Backbone interact. energy: -0.630 local terms energy: -85.287408 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -9.405 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -199.714318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.714318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.064839 (E_RNA) where: Base-Base interactions energy: -116.363 where: short stacking energy: -62.001 Base-Backbone interact. energy: 1.054 local terms energy: -84.755883 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -14.479 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -373.196866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.196866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.196866 (E_RNA) where: Base-Base interactions energy: -258.851 where: short stacking energy: -115.395 Base-Backbone interact. energy: -0.133 local terms energy: -114.212623 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -26.757 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: 37 Temperature: 0.950000 Total energy: -374.451811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.451811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.472690 (E_RNA) where: Base-Base interactions energy: -249.342 where: short stacking energy: -127.680 Base-Backbone interact. energy: -0.490 local terms energy: -124.640500 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -31.854 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: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -343.626776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.626776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.639914 (E_RNA) where: Base-Base interactions energy: -231.306 where: short stacking energy: -107.150 Base-Backbone interact. energy: -1.466 local terms energy: -110.868600 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -25.771 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: 37 Temperature: 1.050000 Total energy: -331.948589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.948589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.977860 (E_RNA) where: Base-Base interactions energy: -223.321 where: short stacking energy: -95.819 Base-Backbone interact. energy: -0.314 local terms energy: -108.343079 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -20.919 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: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -322.878185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.878185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.985332 (E_RNA) where: Base-Base interactions energy: -215.264 where: short stacking energy: -94.801 Base-Backbone interact. energy: 0.364 local terms energy: -108.084979 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -24.614 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: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -302.630133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.630133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.827527 (E_RNA) where: Base-Base interactions energy: -190.003 where: short stacking energy: -84.165 Base-Backbone interact. energy: -0.103 local terms energy: -112.721364 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -24.553 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -265.280984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.280984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.283430 (E_RNA) where: Base-Base interactions energy: -177.643 where: short stacking energy: -86.725 Base-Backbone interact. energy: 0.367 local terms energy: -88.006674 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -20.385 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -213.805775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.805775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.857601 (E_RNA) where: Base-Base interactions energy: -118.603 where: short stacking energy: -65.646 Base-Backbone interact. energy: -0.447 local terms energy: -94.807139 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -10.884 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: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -216.536108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.536108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.823825 (E_RNA) where: Base-Base interactions energy: -129.555 where: short stacking energy: -74.524 Base-Backbone interact. energy: 0.726 local terms energy: -87.994099 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -12.670 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -209.282081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.282081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.307046 (E_RNA) where: Base-Base interactions energy: -121.915 where: short stacking energy: -65.778 Base-Backbone interact. energy: -1.498 local terms energy: -85.893202 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -12.147 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: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -367.250993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.250993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.280061 (E_RNA) where: Base-Base interactions energy: -251.849 where: short stacking energy: -109.324 Base-Backbone interact. energy: -1.428 local terms energy: -114.002789 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -26.857 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -375.918834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.918834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.109375 (E_RNA) where: Base-Base interactions energy: -245.001 where: short stacking energy: -134.494 Base-Backbone interact. energy: 1.305 local terms energy: -132.413519 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -35.112 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: 38 Temperature: 1.000000 Total energy: -348.892110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.892110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.897038 (E_RNA) where: Base-Base interactions energy: -228.202 where: short stacking energy: -114.874 Base-Backbone interact. energy: -1.184 local terms energy: -119.510894 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -27.961 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: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -335.245722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.245722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.264868 (E_RNA) where: Base-Base interactions energy: -220.121 where: short stacking energy: -105.507 Base-Backbone interact. energy: -0.322 local terms energy: -114.821390 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -24.025 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -327.050140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.050140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.128101 (E_RNA) where: Base-Base interactions energy: -217.256 where: short stacking energy: -105.630 Base-Backbone interact. energy: -0.195 local terms energy: -109.677169 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -26.523 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: 38 Temperature: 1.150000 Total energy: -300.131437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.131437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.347624 (E_RNA) where: Base-Base interactions energy: -190.065 where: short stacking energy: -92.609 Base-Backbone interact. energy: -0.183 local terms energy: -110.100492 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -25.300 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: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -236.082601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.082601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.236999 (E_RNA) where: Base-Base interactions energy: -132.500 where: short stacking energy: -73.089 Base-Backbone interact. energy: 0.001 local terms energy: -103.737994 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -23.062 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -227.534129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.534129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.542804 (E_RNA) where: Base-Base interactions energy: -125.834 where: short stacking energy: -69.725 Base-Backbone interact. energy: -0.439 local terms energy: -101.269654 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -21.148 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: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -209.277386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.277386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.500367 (E_RNA) where: Base-Base interactions energy: -116.592 where: short stacking energy: -70.335 Base-Backbone interact. energy: -0.264 local terms energy: -92.644296 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -16.501 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: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -204.373591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.373591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.434664 (E_RNA) where: Base-Base interactions energy: -114.277 where: short stacking energy: -63.188 Base-Backbone interact. energy: -0.406 local terms energy: -89.751292 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -14.526 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: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -364.234888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.234888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.263375 (E_RNA) where: Base-Base interactions energy: -245.193 where: short stacking energy: -114.269 Base-Backbone interact. energy: -1.815 local terms energy: -117.255086 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -27.317 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: 39 Temperature: 0.950000 Total energy: -368.026479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.026479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.095848 (E_RNA) where: Base-Base interactions energy: -250.866 where: short stacking energy: -129.351 Base-Backbone interact. energy: -0.543 local terms energy: -116.686700 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -30.473 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: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -347.927670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.927670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.064826 (E_RNA) where: Base-Base interactions energy: -228.646 where: short stacking energy: -112.502 Base-Backbone interact. energy: -1.459 local terms energy: -117.959957 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -29.969 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: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -339.403523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.403523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.799674 (E_RNA) where: Base-Base interactions energy: -237.272 where: short stacking energy: -111.447 Base-Backbone interact. energy: -1.008 local terms energy: -101.519953 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -321.914100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.914100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.988411 (E_RNA) where: Base-Base interactions energy: -209.175 where: short stacking energy: -93.731 Base-Backbone interact. energy: -1.488 local terms energy: -111.325868 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -28.655 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: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -315.287190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.287190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.303708 (E_RNA) where: Base-Base interactions energy: -206.453 where: short stacking energy: -101.654 Base-Backbone interact. energy: -0.128 local terms energy: -108.722459 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -245.965249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.965249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.983131 (E_RNA) where: Base-Base interactions energy: -146.503 where: short stacking energy: -82.955 Base-Backbone interact. energy: -0.155 local terms energy: -99.325432 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -7.517 tors. eta vs tors. theta energy: -22.700 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: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -238.221674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.221674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.539576 (E_RNA) where: Base-Base interactions energy: -145.200 where: short stacking energy: -72.595 Base-Backbone interact. energy: -0.445 local terms energy: -92.895127 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -14.214 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -216.990570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.990570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.195653 (E_RNA) where: Base-Base interactions energy: -133.386 where: short stacking energy: -63.995 Base-Backbone interact. energy: -0.441 local terms energy: -83.368951 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -12.159 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: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -201.986104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.986104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.002062 (E_RNA) where: Base-Base interactions energy: -118.440 where: short stacking energy: -58.546 Base-Backbone interact. energy: -1.967 local terms energy: -81.595941 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -8.634 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: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -364.465106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.465106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.581291 (E_RNA) where: Base-Base interactions energy: -240.239 where: short stacking energy: -123.514 Base-Backbone interact. energy: -0.646 local terms energy: -123.696996 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -28.662 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: 40 Temperature: 0.950000 Total energy: -351.783006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.783006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.836336 (E_RNA) where: Base-Base interactions energy: -234.561 where: short stacking energy: -109.535 Base-Backbone interact. energy: 2.580 local terms energy: -119.855499 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -28.141 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -367.955768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.955768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.958272 (E_RNA) where: Base-Base interactions energy: -239.308 where: short stacking energy: -114.320 Base-Backbone interact. energy: -1.237 local terms energy: -127.413247 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -332.863104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.863104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.020372 (E_RNA) where: Base-Base interactions energy: -215.329 where: short stacking energy: -107.407 Base-Backbone interact. energy: 1.237 local terms energy: -118.927827 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -30.561 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -318.359693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.359693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.387748 (E_RNA) where: Base-Base interactions energy: -214.295 where: short stacking energy: -108.268 Base-Backbone interact. energy: -1.683 local terms energy: -102.409855 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -22.733 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: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -302.898837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.898837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.297633 (E_RNA) where: Base-Base interactions energy: -192.748 where: short stacking energy: -86.612 Base-Backbone interact. energy: -1.136 local terms energy: -109.414557 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -247.372718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.372718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.479837 (E_RNA) where: Base-Base interactions energy: -141.804 where: short stacking energy: -86.968 Base-Backbone interact. energy: -0.056 local terms energy: -105.619183 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -24.849 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: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -243.250923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.250923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.257508 (E_RNA) where: Base-Base interactions energy: -142.479 where: short stacking energy: -78.601 Base-Backbone interact. energy: -0.637 local terms energy: -100.140743 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -17.338 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: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -242.225902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.225902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.231873 (E_RNA) where: Base-Base interactions energy: -143.252 where: short stacking energy: -68.857 Base-Backbone interact. energy: -1.166 local terms energy: -97.814596 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -12.506 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: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -209.196200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.196200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.450617 (E_RNA) where: Base-Base interactions energy: -115.147 where: short stacking energy: -58.393 Base-Backbone interact. energy: -0.214 local terms energy: -94.089393 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -9.050 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: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -376.677280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.677280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.677280 (E_RNA) where: Base-Base interactions energy: -247.322 where: short stacking energy: -118.973 Base-Backbone interact. energy: -0.376 local terms energy: -128.978626 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -28.213 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: 41 Temperature: 0.950000 Total energy: -363.387397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.387397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.387397 (E_RNA) where: Base-Base interactions energy: -237.691 where: short stacking energy: -112.649 Base-Backbone interact. energy: -1.816 local terms energy: -123.880269 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -28.812 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: 41 Temperature: 1.000000 Total energy: -361.177038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.177038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.177038 (E_RNA) where: Base-Base interactions energy: -242.312 where: short stacking energy: -115.926 Base-Backbone interact. energy: -1.202 local terms energy: -117.662841 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -34.247 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: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -348.923585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.923585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.006007 (E_RNA) where: Base-Base interactions energy: -228.046 where: short stacking energy: -108.876 Base-Backbone interact. energy: -1.629 local terms energy: -119.331140 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -28.674 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: 41 Temperature: 1.100000 Total energy: -312.061102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.061102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.119200 (E_RNA) where: Base-Base interactions energy: -204.743 where: short stacking energy: -96.983 Base-Backbone interact. energy: -1.264 local terms energy: -106.111354 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -21.454 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: 41 Temperature: 1.150000 Total energy: -260.181919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.181919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.181919 (E_RNA) where: Base-Base interactions energy: -161.788 where: short stacking energy: -79.786 Base-Backbone interact. energy: 0.050 local terms energy: -98.443874 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -16.821 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: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -248.695420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.695420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.774813 (E_RNA) where: Base-Base interactions energy: -142.451 where: short stacking energy: -74.941 Base-Backbone interact. energy: -0.316 local terms energy: -106.007457 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -17.685 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: 41 Temperature: 1.250000 Total energy: -214.385003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.385003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.456545 (E_RNA) where: Base-Base interactions energy: -132.360 where: short stacking energy: -68.610 Base-Backbone interact. energy: -0.164 local terms energy: -81.932320 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -15.102 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: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -228.072249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.072249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.144312 (E_RNA) where: Base-Base interactions energy: -142.210 where: short stacking energy: -69.174 Base-Backbone interact. energy: -0.152 local terms energy: -85.782244 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -14.183 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -208.556298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.556298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.635640 (E_RNA) where: Base-Base interactions energy: -125.152 where: short stacking energy: -73.713 Base-Backbone interact. energy: -0.088 local terms energy: -83.396234 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -13.455 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: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -362.708044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.708044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.737484 (E_RNA) where: Base-Base interactions energy: -235.357 where: short stacking energy: -119.357 Base-Backbone interact. energy: -1.385 local terms energy: -125.995379 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -361.924087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.924087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.102616 (E_RNA) where: Base-Base interactions energy: -243.905 where: short stacking energy: -118.903 Base-Backbone interact. energy: -0.836 local terms energy: -117.361423 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -29.259 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: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -352.448248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.448248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.544724 (E_RNA) where: Base-Base interactions energy: -230.521 where: short stacking energy: -111.464 Base-Backbone interact. energy: -2.887 local terms energy: -119.136627 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -26.296 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -365.319349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.319349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.400565 (E_RNA) where: Base-Base interactions energy: -248.721 where: short stacking energy: -113.432 Base-Backbone interact. energy: -0.460 local terms energy: -116.220354 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -29.249 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: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -335.198157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.198157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.238292 (E_RNA) where: Base-Base interactions energy: -221.400 where: short stacking energy: -103.737 Base-Backbone interact. energy: 0.198 local terms energy: -114.037068 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -254.946615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.946615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.984850 (E_RNA) where: Base-Base interactions energy: -157.934 where: short stacking energy: -90.922 Base-Backbone interact. energy: -0.843 local terms energy: -96.208319 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -21.806 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: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -244.155448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.155448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.206254 (E_RNA) where: Base-Base interactions energy: -150.657 where: short stacking energy: -87.062 Base-Backbone interact. energy: -0.990 local terms energy: -92.558981 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -19.017 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -221.034042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.034042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.156517 (E_RNA) where: Base-Base interactions energy: -133.293 where: short stacking energy: -78.114 Base-Backbone interact. energy: 0.934 local terms energy: -88.797208 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -18.052 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -223.750517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.750517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.005667 (E_RNA) where: Base-Base interactions energy: -143.898 where: short stacking energy: -77.444 Base-Backbone interact. energy: -0.323 local terms energy: -79.784296 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -7.336 tors. eta vs tors. theta energy: -15.768 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: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -191.466791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.466791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.897366 (E_RNA) where: Base-Base interactions energy: -106.000 where: short stacking energy: -58.484 Base-Backbone interact. energy: -1.524 local terms energy: -84.372719 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -4.619 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -359.847193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.847193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.847193 (E_RNA) where: Base-Base interactions energy: -235.848 where: short stacking energy: -115.619 Base-Backbone interact. energy: -0.572 local terms energy: -123.427377 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -30.969 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: 43 Temperature: 0.950000 Total energy: -359.350340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.350340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.417186 (E_RNA) where: Base-Base interactions energy: -236.412 where: short stacking energy: -108.387 Base-Backbone interact. energy: -1.993 local terms energy: -121.012750 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -31.438 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: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -340.281938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.281938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.281938 (E_RNA) where: Base-Base interactions energy: -230.755 where: short stacking energy: -111.946 Base-Backbone interact. energy: -0.722 local terms energy: -108.805207 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -27.048 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: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -368.339493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.339493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.389801 (E_RNA) where: Base-Base interactions energy: -240.596 where: short stacking energy: -109.612 Base-Backbone interact. energy: -3.232 local terms energy: -124.562188 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -31.752 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: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -328.376659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.376659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.417004 (E_RNA) where: Base-Base interactions energy: -218.552 where: short stacking energy: -90.464 Base-Backbone interact. energy: -1.185 local terms energy: -108.680057 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -22.317 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: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -267.995676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.995676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.044688 (E_RNA) where: Base-Base interactions energy: -167.347 where: short stacking energy: -83.875 Base-Backbone interact. energy: -0.051 local terms energy: -100.646720 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -26.316 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: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -230.720592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.720592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.731427 (E_RNA) where: Base-Base interactions energy: -142.889 where: short stacking energy: -74.681 Base-Backbone interact. energy: 1.163 local terms energy: -89.005541 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -14.231 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: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -215.035135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.035135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.054761 (E_RNA) where: Base-Base interactions energy: -117.434 where: short stacking energy: -66.943 Base-Backbone interact. energy: -0.400 local terms energy: -97.220417 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -15.166 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: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -210.429544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.429544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.525912 (E_RNA) where: Base-Base interactions energy: -116.644 where: short stacking energy: -69.342 Base-Backbone interact. energy: -0.141 local terms energy: -93.739976 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -11.601 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: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -188.776454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.776454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.276226 (E_RNA) where: Base-Base interactions energy: -104.043 where: short stacking energy: -59.558 Base-Backbone interact. energy: 0.450 local terms energy: -85.683724 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -9.640 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -360.333123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.333123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.469995 (E_RNA) where: Base-Base interactions energy: -231.822 where: short stacking energy: -116.530 Base-Backbone interact. energy: -1.921 local terms energy: -126.726186 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -341.458462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.458462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.489648 (E_RNA) where: Base-Base interactions energy: -224.548 where: short stacking energy: -105.624 Base-Backbone interact. energy: -0.537 local terms energy: -116.405360 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -23.678 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: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -372.594558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.594558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.664503 (E_RNA) where: Base-Base interactions energy: -245.307 where: short stacking energy: -115.745 Base-Backbone interact. energy: -1.489 local terms energy: -125.869190 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -34.805 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: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -337.986719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.986719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.046373 (E_RNA) where: Base-Base interactions energy: -216.686 where: short stacking energy: -104.299 Base-Backbone interact. energy: -0.245 local terms energy: -121.114587 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -30.719 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -321.250500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.250500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.379096 (E_RNA) where: Base-Base interactions energy: -220.130 where: short stacking energy: -93.767 Base-Backbone interact. energy: -3.367 local terms energy: -97.882086 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -17.821 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -253.580679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.580679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.646858 (E_RNA) where: Base-Base interactions energy: -148.279 where: short stacking energy: -86.585 Base-Backbone interact. energy: -0.167 local terms energy: -105.201020 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -21.817 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: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -246.697804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.697804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.711113 (E_RNA) where: Base-Base interactions energy: -148.512 where: short stacking energy: -85.253 Base-Backbone interact. energy: -0.666 local terms energy: -97.532964 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -21.538 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: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -221.760974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.760974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.927775 (E_RNA) where: Base-Base interactions energy: -142.566 where: short stacking energy: -77.781 Base-Backbone interact. energy: -0.066 local terms energy: -79.295751 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -19.081 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: 44 Temperature: 1.300000 Total energy: -200.451676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.451676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.699961 (E_RNA) where: Base-Base interactions energy: -121.145 where: short stacking energy: -64.433 Base-Backbone interact. energy: -0.924 local terms energy: -78.630590 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -8.776 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: 44 Temperature: 1.350000 Total energy: -195.385129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.385129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.575812 (E_RNA) where: Base-Base interactions energy: -119.603 where: short stacking energy: -54.455 Base-Backbone interact. energy: 0.534 local terms energy: -76.506176 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -0.721 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: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -377.586084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.586084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.586084 (E_RNA) where: Base-Base interactions energy: -250.891 where: short stacking energy: -119.816 Base-Backbone interact. energy: -0.686 local terms energy: -126.008726 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -32.699 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: 45 Temperature: 0.950000 Total energy: -360.779628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.779628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.805522 (E_RNA) where: Base-Base interactions energy: -239.619 where: short stacking energy: -115.918 Base-Backbone interact. energy: -1.664 local terms energy: -119.522407 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -27.349 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: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -372.620123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.620123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.630893 (E_RNA) where: Base-Base interactions energy: -243.203 where: short stacking energy: -109.516 Base-Backbone interact. energy: -1.939 local terms energy: -127.488379 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -29.744 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: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -348.447882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.447882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.601564 (E_RNA) where: Base-Base interactions energy: -225.145 where: short stacking energy: -112.102 Base-Backbone interact. energy: 1.676 local terms energy: -125.132817 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -27.097 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: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -330.506189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.506189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.570078 (E_RNA) where: Base-Base interactions energy: -222.060 where: short stacking energy: -106.771 Base-Backbone interact. energy: -0.722 local terms energy: -107.787568 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -25.504 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -265.017431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.017431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.078916 (E_RNA) where: Base-Base interactions energy: -159.864 where: short stacking energy: -84.097 Base-Backbone interact. energy: -1.817 local terms energy: -103.398475 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -23.779 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: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -249.410110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.410110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.463964 (E_RNA) where: Base-Base interactions energy: -160.095 where: short stacking energy: -84.403 Base-Backbone interact. energy: -0.258 local terms energy: -89.110884 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -19.690 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: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -229.598056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.598056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.707230 (E_RNA) where: Base-Base interactions energy: -140.065 where: short stacking energy: -72.438 Base-Backbone interact. energy: -0.083 local terms energy: -89.558972 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -14.610 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -217.610931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.610931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.615645 (E_RNA) where: Base-Base interactions energy: -124.584 where: short stacking energy: -65.378 Base-Backbone interact. energy: -0.315 local terms energy: -92.716747 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -15.808 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: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -206.974014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.974014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.189603 (E_RNA) where: Base-Base interactions energy: -120.552 where: short stacking energy: -66.720 Base-Backbone interact. energy: -0.037 local terms energy: -86.601238 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -14.600 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -373.038737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.038737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.239891 (E_RNA) where: Base-Base interactions energy: -250.740 where: short stacking energy: -124.278 Base-Backbone interact. energy: -0.421 local terms energy: -122.078276 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -29.903 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: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -347.122537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.122537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.195931 (E_RNA) where: Base-Base interactions energy: -227.851 where: short stacking energy: -115.867 Base-Backbone interact. energy: -1.284 local terms energy: -118.061351 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -349.635833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.635833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.635910 (E_RNA) where: Base-Base interactions energy: -234.558 where: short stacking energy: -116.466 Base-Backbone interact. energy: -0.648 local terms energy: -114.430101 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -30.568 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: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -359.549010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.549010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.585575 (E_RNA) where: Base-Base interactions energy: -237.880 where: short stacking energy: -107.818 Base-Backbone interact. energy: 1.940 local terms energy: -123.646126 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -35.168 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: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -334.375585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.375585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.394655 (E_RNA) where: Base-Base interactions energy: -215.650 where: short stacking energy: -110.878 Base-Backbone interact. energy: -0.203 local terms energy: -118.542114 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -27.586 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: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -259.140019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.140019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.188223 (E_RNA) where: Base-Base interactions energy: -161.552 where: short stacking energy: -79.594 Base-Backbone interact. energy: -0.241 local terms energy: -97.395574 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -22.475 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: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -230.132421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.132421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.173250 (E_RNA) where: Base-Base interactions energy: -141.755 where: short stacking energy: -69.193 Base-Backbone interact. energy: -0.393 local terms energy: -88.025437 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -11.087 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: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -211.581100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.581100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.836752 (E_RNA) where: Base-Base interactions energy: -130.850 where: short stacking energy: -76.247 Base-Backbone interact. energy: -0.202 local terms energy: -80.784709 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -12.688 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: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -205.809080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.809080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.898719 (E_RNA) where: Base-Base interactions energy: -115.970 where: short stacking energy: -61.252 Base-Backbone interact. energy: -0.163 local terms energy: -89.765778 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -9.573 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: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -213.189294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.189294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.222749 (E_RNA) where: Base-Base interactions energy: -130.453 where: short stacking energy: -66.119 Base-Backbone interact. energy: -0.112 local terms energy: -82.657276 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -15.284 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: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -382.531891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.531891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.578028 (E_RNA) where: Base-Base interactions energy: -259.922 where: short stacking energy: -123.710 Base-Backbone interact. energy: -0.489 local terms energy: -122.167892 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -29.595 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: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -356.952231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.952231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.959736 (E_RNA) where: Base-Base interactions energy: -233.497 where: short stacking energy: -114.151 Base-Backbone interact. energy: -1.726 local terms energy: -121.736775 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -28.288 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: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -344.724033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.724033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.728738 (E_RNA) where: Base-Base interactions energy: -223.070 where: short stacking energy: -112.398 Base-Backbone interact. energy: 0.451 local terms energy: -122.109308 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -29.188 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: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -331.606969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.606969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.620810 (E_RNA) where: Base-Base interactions energy: -218.126 where: short stacking energy: -115.226 Base-Backbone interact. energy: 0.941 local terms energy: -114.436272 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -29.615 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: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -335.887478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.887478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.158142 (E_RNA) where: Base-Base interactions energy: -218.057 where: short stacking energy: -99.909 Base-Backbone interact. energy: -0.497 local terms energy: -117.604007 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -30.288 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -261.306678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.306678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.306678 (E_RNA) where: Base-Base interactions energy: -152.029 where: short stacking energy: -84.727 Base-Backbone interact. energy: -0.217 local terms energy: -109.060288 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -21.591 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: 47 Temperature: 1.200000 Total energy: -262.021683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.021683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.077715 (E_RNA) where: Base-Base interactions energy: -162.516 where: short stacking energy: -87.805 Base-Backbone interact. energy: -0.175 local terms energy: -99.386469 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -23.533 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: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -214.564940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.564940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.822017 (E_RNA) where: Base-Base interactions energy: -122.917 where: short stacking energy: -70.017 Base-Backbone interact. energy: -0.369 local terms energy: -91.535951 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -12.129 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: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -208.706610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.706610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.853750 (E_RNA) where: Base-Base interactions energy: -121.547 where: short stacking energy: -59.877 Base-Backbone interact. energy: -0.881 local terms energy: -86.425809 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -8.165 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: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -211.056401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.056401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.118833 (E_RNA) where: Base-Base interactions energy: -131.592 where: short stacking energy: -64.201 Base-Backbone interact. energy: -0.321 local terms energy: -79.205391 where: bonds (distance) C4'-P energy: -11.530 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -16.085 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: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -371.852524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.852524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.865777 (E_RNA) where: Base-Base interactions energy: -246.324 where: short stacking energy: -125.275 Base-Backbone interact. energy: -0.205 local terms energy: -125.336387 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -33.932 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: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -350.471230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.471230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.552147 (E_RNA) where: Base-Base interactions energy: -220.379 where: short stacking energy: -111.926 Base-Backbone interact. energy: -1.868 local terms energy: -128.305008 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -32.784 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: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -337.918027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.918027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.960471 (E_RNA) where: Base-Base interactions energy: -222.008 where: short stacking energy: -101.955 Base-Backbone interact. energy: -0.392 local terms energy: -115.560824 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -24.049 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: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -349.397089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.397089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.515397 (E_RNA) where: Base-Base interactions energy: -229.903 where: short stacking energy: -105.902 Base-Backbone interact. energy: -1.019 local terms energy: -118.592994 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -27.920 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: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -353.037515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.037515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.127762 (E_RNA) where: Base-Base interactions energy: -242.334 where: short stacking energy: -103.358 Base-Backbone interact. energy: -1.417 local terms energy: -109.376269 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -34.901 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: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -263.652097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.652097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.652097 (E_RNA) where: Base-Base interactions energy: -156.587 where: short stacking energy: -100.280 Base-Backbone interact. energy: -0.019 local terms energy: -107.045414 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -24.087 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: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -228.823069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.823069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.008411 (E_RNA) where: Base-Base interactions energy: -135.498 where: short stacking energy: -67.647 Base-Backbone interact. energy: -0.412 local terms energy: -93.098814 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -12.837 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -219.248154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.248154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.345539 (E_RNA) where: Base-Base interactions energy: -128.863 where: short stacking energy: -69.956 Base-Backbone interact. energy: -1.416 local terms energy: -89.067228 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -12.226 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: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -212.771423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.771423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.792544 (E_RNA) where: Base-Base interactions energy: -134.922 where: short stacking energy: -68.712 Base-Backbone interact. energy: 0.139 local terms energy: -78.010117 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -12.703 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: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -209.849504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.849504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.070992 (E_RNA) where: Base-Base interactions energy: -119.917 where: short stacking energy: -62.879 Base-Backbone interact. energy: -0.314 local terms energy: -89.840505 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -15.276 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: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -364.790664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.790664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.794197 (E_RNA) where: Base-Base interactions energy: -256.239 where: short stacking energy: -120.152 Base-Backbone interact. energy: 1.081 local terms energy: -109.635828 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -31.289 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: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -354.273395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.273395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.367809 (E_RNA) where: Base-Base interactions energy: -231.102 where: short stacking energy: -114.121 Base-Backbone interact. energy: -1.774 local terms energy: -121.492292 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -28.316 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: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -338.654393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.654393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.654393 (E_RNA) where: Base-Base interactions energy: -221.880 where: short stacking energy: -111.925 Base-Backbone interact. energy: -0.605 local terms energy: -116.169612 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -32.484 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: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -344.637238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.637238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.637238 (E_RNA) where: Base-Base interactions energy: -241.655 where: short stacking energy: -108.885 Base-Backbone interact. energy: -0.033 local terms energy: -102.949461 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -28.227 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: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -350.679515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.679515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.681586 (E_RNA) where: Base-Base interactions energy: -236.338 where: short stacking energy: -111.615 Base-Backbone interact. energy: -0.448 local terms energy: -113.895796 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -28.159 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -247.811959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.811959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.861982 (E_RNA) where: Base-Base interactions energy: -147.764 where: short stacking energy: -89.952 Base-Backbone interact. energy: -1.695 local terms energy: -98.403180 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -17.063 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: 49 Temperature: 1.200000 Total energy: -220.114638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.114638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.501748 (E_RNA) where: Base-Base interactions energy: -135.516 where: short stacking energy: -70.464 Base-Backbone interact. energy: -1.361 local terms energy: -83.624921 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -11.982 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: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -235.795413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.795413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.933808 (E_RNA) where: Base-Base interactions energy: -142.566 where: short stacking energy: -78.826 Base-Backbone interact. energy: -0.323 local terms energy: -93.045034 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -18.360 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -212.622821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.622821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.581463 (E_RNA) where: Base-Base interactions energy: -133.897 where: short stacking energy: -61.573 Base-Backbone interact. energy: -0.761 local terms energy: -78.923412 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -9.390 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: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -200.770051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.770051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.959388 (E_RNA) where: Base-Base interactions energy: -123.536 where: short stacking energy: -64.214 Base-Backbone interact. energy: -0.552 local terms energy: -76.870588 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -13.221 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -353.950424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.950424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.008763 (E_RNA) where: Base-Base interactions energy: -233.876 where: short stacking energy: -112.707 Base-Backbone interact. energy: -1.785 local terms energy: -118.347691 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -28.479 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: 50 Temperature: 0.950000 Total energy: -361.383641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.383641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.386168 (E_RNA) where: Base-Base interactions energy: -241.828 where: short stacking energy: -117.671 Base-Backbone interact. energy: -0.537 local terms energy: -119.020611 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -28.296 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: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -343.573765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.573765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.612627 (E_RNA) where: Base-Base interactions energy: -229.583 where: short stacking energy: -105.557 Base-Backbone interact. energy: -0.291 local terms energy: -113.739169 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -24.393 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: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -331.077375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.077375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.124394 (E_RNA) where: Base-Base interactions energy: -219.894 where: short stacking energy: -99.226 Base-Backbone interact. energy: -0.895 local terms energy: -110.335490 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -337.149389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.149389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.420203 (E_RNA) where: Base-Base interactions energy: -223.931 where: short stacking energy: -109.125 Base-Backbone interact. energy: -0.788 local terms energy: -112.700621 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -240.256558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.256558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.334706 (E_RNA) where: Base-Base interactions energy: -141.453 where: short stacking energy: -72.362 Base-Backbone interact. energy: -0.129 local terms energy: -98.752166 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -10.010 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: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -241.034764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.034764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.237988 (E_RNA) where: Base-Base interactions energy: -145.011 where: short stacking energy: -79.995 Base-Backbone interact. energy: 0.239 local terms energy: -96.465435 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -22.408 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -241.123663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.123663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.310491 (E_RNA) where: Base-Base interactions energy: -145.494 where: short stacking energy: -79.241 Base-Backbone interact. energy: -0.138 local terms energy: -95.678931 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -17.066 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -221.820505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.820505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.279002 (E_RNA) where: Base-Base interactions energy: -132.855 where: short stacking energy: -74.616 Base-Backbone interact. energy: 0.235 local terms energy: -89.658119 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -18.250 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: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -208.522482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.522482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.522482 (E_RNA) where: Base-Base interactions energy: -146.015 where: short stacking energy: -73.755 Base-Backbone interact. energy: -1.377 local terms energy: -61.130662 where: bonds (distance) C4'-P energy: -7.219 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -9.592 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: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -356.529797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.529797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.637263 (E_RNA) where: Base-Base interactions energy: -238.277 where: short stacking energy: -120.911 Base-Backbone interact. energy: 0.395 local terms energy: -118.754679 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -29.609 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -380.785143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.785143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.866344 (E_RNA) where: Base-Base interactions energy: -262.596 where: short stacking energy: -124.257 Base-Backbone interact. energy: 1.080 local terms energy: -119.350121 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -32.550 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: 51 Temperature: 1.000000 Total energy: -341.505816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.505816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.506675 (E_RNA) where: Base-Base interactions energy: -233.907 where: short stacking energy: -118.568 Base-Backbone interact. energy: -0.175 local terms energy: -107.425422 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -22.210 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: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -346.377735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.377735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.377735 (E_RNA) where: Base-Base interactions energy: -221.455 where: short stacking energy: -105.216 Base-Backbone interact. energy: -0.511 local terms energy: -124.412209 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -27.329 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: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -321.092239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.092239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.567509 (E_RNA) where: Base-Base interactions energy: -199.086 where: short stacking energy: -97.177 Base-Backbone interact. energy: -0.176 local terms energy: -122.305580 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -244.109761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.109761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.153896 (E_RNA) where: Base-Base interactions energy: -152.130 where: short stacking energy: -86.805 Base-Backbone interact. energy: -1.214 local terms energy: -90.809623 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -15.317 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: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -215.877849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.877849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.913118 (E_RNA) where: Base-Base interactions energy: -121.578 where: short stacking energy: -51.254 Base-Backbone interact. energy: -0.804 local terms energy: -93.531695 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -12.763 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: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -248.468024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.468024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.497009 (E_RNA) where: Base-Base interactions energy: -155.501 where: short stacking energy: -75.377 Base-Backbone interact. energy: -0.300 local terms energy: -92.695679 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -16.555 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: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -200.233823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.233823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.284992 (E_RNA) where: Base-Base interactions energy: -116.533 where: short stacking energy: -56.770 Base-Backbone interact. energy: 1.124 local terms energy: -84.876798 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -9.714 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: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -196.893790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.893790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.271334 (E_RNA) where: Base-Base interactions energy: -110.427 where: short stacking energy: -56.162 Base-Backbone interact. energy: -0.370 local terms energy: -86.474476 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -6.588 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: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -382.523301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.523301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.523301 (E_RNA) where: Base-Base interactions energy: -259.841 where: short stacking energy: -126.244 Base-Backbone interact. energy: -0.559 local terms energy: -122.123041 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -32.833 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: 52 Temperature: 0.950000 Total energy: -351.495211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.495211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.613665 (E_RNA) where: Base-Base interactions energy: -235.057 where: short stacking energy: -114.572 Base-Backbone interact. energy: 0.127 local terms energy: -116.683846 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -28.206 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: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -344.041315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.041315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.292538 (E_RNA) where: Base-Base interactions energy: -226.857 where: short stacking energy: -114.560 Base-Backbone interact. energy: 0.763 local terms energy: -118.198561 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -27.448 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: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -342.540324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.540324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.651958 (E_RNA) where: Base-Base interactions energy: -227.684 where: short stacking energy: -117.323 Base-Backbone interact. energy: -1.240 local terms energy: -113.727276 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -28.596 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: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -321.176692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.176692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.328579 (E_RNA) where: Base-Base interactions energy: -213.936 where: short stacking energy: -103.040 Base-Backbone interact. energy: -0.506 local terms energy: -106.886682 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -27.849 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: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -264.119754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.119754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.260316 (E_RNA) where: Base-Base interactions energy: -157.984 where: short stacking energy: -97.304 Base-Backbone interact. energy: -0.019 local terms energy: -106.257295 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -25.739 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: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -225.665895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.665895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.767629 (E_RNA) where: Base-Base interactions energy: -136.455 where: short stacking energy: -87.364 Base-Backbone interact. energy: 0.467 local terms energy: -89.779651 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -21.192 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: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -224.975155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.975155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.005769 (E_RNA) where: Base-Base interactions energy: -137.052 where: short stacking energy: -72.420 Base-Backbone interact. energy: -0.106 local terms energy: -87.847271 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -15.252 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: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -208.741906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.741906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.006590 (E_RNA) where: Base-Base interactions energy: -117.295 where: short stacking energy: -64.984 Base-Backbone interact. energy: -0.016 local terms energy: -91.695398 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -13.900 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: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -199.713312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.713312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.131335 (E_RNA) where: Base-Base interactions energy: -130.096 where: short stacking energy: -78.048 Base-Backbone interact. energy: -0.455 local terms energy: -69.579970 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -12.797 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -373.113771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.113771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.146706 (E_RNA) where: Base-Base interactions energy: -250.502 where: short stacking energy: -117.807 Base-Backbone interact. energy: -0.634 local terms energy: -122.010339 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -35.157 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: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -354.148981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.148981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.238457 (E_RNA) where: Base-Base interactions energy: -242.786 where: short stacking energy: -112.958 Base-Backbone interact. energy: -2.046 local terms energy: -109.407130 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -22.587 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: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -342.245622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.245622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.292553 (E_RNA) where: Base-Base interactions energy: -226.738 where: short stacking energy: -104.962 Base-Backbone interact. energy: -0.467 local terms energy: -115.088015 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -26.468 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: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -347.069440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.069440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.087215 (E_RNA) where: Base-Base interactions energy: -222.636 where: short stacking energy: -112.244 Base-Backbone interact. energy: 0.721 local terms energy: -125.172499 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -31.753 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: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -330.512105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.512105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.512105 (E_RNA) where: Base-Base interactions energy: -220.618 where: short stacking energy: -107.276 Base-Backbone interact. energy: -0.166 local terms energy: -109.728480 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -31.493 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: 53 Temperature: 1.150000 Total energy: -266.219054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.219054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.265582 (E_RNA) where: Base-Base interactions energy: -160.369 where: short stacking energy: -97.202 Base-Backbone interact. energy: -1.699 local terms energy: -104.197515 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -19.398 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: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -217.103030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.103030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.178363 (E_RNA) where: Base-Base interactions energy: -135.256 where: short stacking energy: -67.587 Base-Backbone interact. energy: -0.108 local terms energy: -81.813676 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -17.100 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: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -214.217270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.217270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.312899 (E_RNA) where: Base-Base interactions energy: -116.486 where: short stacking energy: -58.334 Base-Backbone interact. energy: -0.188 local terms energy: -97.638975 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -15.817 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: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -219.917203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.917203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.917203 (E_RNA) where: Base-Base interactions energy: -135.187 where: short stacking energy: -74.554 Base-Backbone interact. energy: -0.289 local terms energy: -84.441506 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -18.546 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: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -191.580672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.580672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.715914 (E_RNA) where: Base-Base interactions energy: -105.053 where: short stacking energy: -52.639 Base-Backbone interact. energy: -0.302 local terms energy: -86.360403 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -12.407 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: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -379.462822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.462822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.464761 (E_RNA) where: Base-Base interactions energy: -256.136 where: short stacking energy: -117.193 Base-Backbone interact. energy: -1.509 local terms energy: -121.819929 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -339.930249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.930249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.950849 (E_RNA) where: Base-Base interactions energy: -228.354 where: short stacking energy: -116.450 Base-Backbone interact. energy: -0.837 local terms energy: -110.759701 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -27.198 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: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -349.455532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.455532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.576140 (E_RNA) where: Base-Base interactions energy: -232.331 where: short stacking energy: -122.663 Base-Backbone interact. energy: -0.460 local terms energy: -116.785030 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -30.079 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: 54 Temperature: 1.050000 Total energy: -342.613233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.613233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.878745 (E_RNA) where: Base-Base interactions energy: -222.092 where: short stacking energy: -108.787 Base-Backbone interact. energy: -1.785 local terms energy: -119.002476 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -25.067 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: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -334.601020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.601020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.741141 (E_RNA) where: Base-Base interactions energy: -220.769 where: short stacking energy: -105.462 Base-Backbone interact. energy: -2.220 local terms energy: -111.751695 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -310.318778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.318778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.321495 (E_RNA) where: Base-Base interactions energy: -191.887 where: short stacking energy: -102.159 Base-Backbone interact. energy: -0.005 local terms energy: -118.429740 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -31.565 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: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -240.201394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.201394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.383238 (E_RNA) where: Base-Base interactions energy: -144.292 where: short stacking energy: -65.580 Base-Backbone interact. energy: 0.004 local terms energy: -96.095856 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -8.694 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: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -208.885928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.885928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.119989 (E_RNA) where: Base-Base interactions energy: -116.497 where: short stacking energy: -63.544 Base-Backbone interact. energy: 0.390 local terms energy: -93.013226 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -12.155 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: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -202.768642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.768642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.096105 (E_RNA) where: Base-Base interactions energy: -114.133 where: short stacking energy: -62.972 Base-Backbone interact. energy: -1.282 local terms energy: -87.680818 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -11.679 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: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -208.912338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.912338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.284720 (E_RNA) where: Base-Base interactions energy: -131.011 where: short stacking energy: -71.345 Base-Backbone interact. energy: -1.999 local terms energy: -76.275416 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -12.538 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -387.421460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.421460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.571070 (E_RNA) where: Base-Base interactions energy: -263.082 where: short stacking energy: -120.933 Base-Backbone interact. energy: -2.657 local terms energy: -121.831791 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -343.152636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.152636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.167050 (E_RNA) where: Base-Base interactions energy: -225.634 where: short stacking energy: -117.610 Base-Backbone interact. energy: -0.786 local terms energy: -116.747507 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -27.770 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: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -353.894928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.894928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.905438 (E_RNA) where: Base-Base interactions energy: -251.129 where: short stacking energy: -105.791 Base-Backbone interact. energy: -1.030 local terms energy: -101.745705 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -19.729 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: 55 Temperature: 1.050000 Total energy: -324.920394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.920394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.101621 (E_RNA) where: Base-Base interactions energy: -212.324 where: short stacking energy: -103.477 Base-Backbone interact. energy: 0.389 local terms energy: -113.165898 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -27.596 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -326.063784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.063784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.079860 (E_RNA) where: Base-Base interactions energy: -211.071 where: short stacking energy: -93.535 Base-Backbone interact. energy: 0.752 local terms energy: -115.760882 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -20.282 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: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -312.058816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.058816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.326296 (E_RNA) where: Base-Base interactions energy: -198.110 where: short stacking energy: -102.678 Base-Backbone interact. energy: -0.846 local terms energy: -113.370312 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -26.989 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: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -242.022248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.022248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.161475 (E_RNA) where: Base-Base interactions energy: -139.190 where: short stacking energy: -76.832 Base-Backbone interact. energy: -0.687 local terms energy: -102.284716 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -16.494 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: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -229.557235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.557235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.828208 (E_RNA) where: Base-Base interactions energy: -137.282 where: short stacking energy: -66.968 Base-Backbone interact. energy: -0.374 local terms energy: -92.172004 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -13.329 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: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -205.316347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.316347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.406789 (E_RNA) where: Base-Base interactions energy: -114.673 where: short stacking energy: -67.325 Base-Backbone interact. energy: 2.324 local terms energy: -93.057036 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -18.898 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: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -204.018844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.018844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.092465 (E_RNA) where: Base-Base interactions energy: -130.097 where: short stacking energy: -72.324 Base-Backbone interact. energy: 3.652 local terms energy: -77.647038 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -13.661 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: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -389.577258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.577258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.607554 (E_RNA) where: Base-Base interactions energy: -252.476 where: short stacking energy: -119.241 Base-Backbone interact. energy: -2.277 local terms energy: -134.854334 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -36.200 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: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -361.040536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.040536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.183776 (E_RNA) where: Base-Base interactions energy: -239.603 where: short stacking energy: -119.011 Base-Backbone interact. energy: -0.231 local terms energy: -121.350123 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -28.961 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: 56 Temperature: 1.000000 Total energy: -326.705795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.705795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.786174 (E_RNA) where: Base-Base interactions energy: -207.555 where: short stacking energy: -96.937 Base-Backbone interact. energy: -1.680 local terms energy: -117.552004 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -28.425 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: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -343.541566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.541566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.541566 (E_RNA) where: Base-Base interactions energy: -232.520 where: short stacking energy: -103.561 Base-Backbone interact. energy: -1.057 local terms energy: -109.964030 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -26.788 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: 56 Temperature: 1.100000 Total energy: -305.494594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.494594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.519279 (E_RNA) where: Base-Base interactions energy: -197.626 where: short stacking energy: -109.010 Base-Backbone interact. energy: -0.156 local terms energy: -107.737239 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -30.157 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: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -328.382755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.382755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.427539 (E_RNA) where: Base-Base interactions energy: -213.693 where: short stacking energy: -104.349 Base-Backbone interact. energy: -1.209 local terms energy: -113.525340 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -27.023 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: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -257.601626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.601626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.688156 (E_RNA) where: Base-Base interactions energy: -158.406 where: short stacking energy: -93.587 Base-Backbone interact. energy: -0.242 local terms energy: -99.040307 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -20.225 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: 56 Temperature: 1.250000 Total energy: -232.001399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.001399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.063358 (E_RNA) where: Base-Base interactions energy: -140.062 where: short stacking energy: -85.307 Base-Backbone interact. energy: 1.739 local terms energy: -93.740025 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -15.607 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: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -169.572129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.572129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.072548 (E_RNA) where: Base-Base interactions energy: -99.993 where: short stacking energy: -47.202 Base-Backbone interact. energy: 0.435 local terms energy: -70.515171 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -6.579 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -205.581270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.581270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.753981 (E_RNA) where: Base-Base interactions energy: -110.791 where: short stacking energy: -60.050 Base-Backbone interact. energy: -0.252 local terms energy: -94.710693 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -16.220 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: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -382.188781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.188781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.369484 (E_RNA) where: Base-Base interactions energy: -256.279 where: short stacking energy: -125.517 Base-Backbone interact. energy: -1.803 local terms energy: -124.287627 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -358.878253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.878253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.978511 (E_RNA) where: Base-Base interactions energy: -240.973 where: short stacking energy: -120.510 Base-Backbone interact. energy: -0.927 local terms energy: -117.078501 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -26.397 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: 57 Temperature: 1.000000 Total energy: -330.380557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.380557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.385856 (E_RNA) where: Base-Base interactions energy: -224.716 where: short stacking energy: -117.766 Base-Backbone interact. energy: -0.121 local terms energy: -105.548580 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -28.376 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: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -335.526301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.526301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.526301 (E_RNA) where: Base-Base interactions energy: -233.350 where: short stacking energy: -106.151 Base-Backbone interact. energy: -0.585 local terms energy: -101.590913 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -22.873 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: 57 Temperature: 1.100000 Total energy: -330.124286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.124286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.152056 (E_RNA) where: Base-Base interactions energy: -210.122 where: short stacking energy: -113.390 Base-Backbone interact. energy: -0.188 local terms energy: -119.841901 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -31.197 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: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -319.794034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.794034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.824805 (E_RNA) where: Base-Base interactions energy: -218.740 where: short stacking energy: -96.814 Base-Backbone interact. energy: 0.014 local terms energy: -101.099345 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -28.559 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: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -249.242512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.242512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.320682 (E_RNA) where: Base-Base interactions energy: -147.655 where: short stacking energy: -78.982 Base-Backbone interact. energy: -0.616 local terms energy: -101.049724 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -12.893 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: 57 Temperature: 1.250000 Total energy: -227.515789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.515789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.544751 (E_RNA) where: Base-Base interactions energy: -143.280 where: short stacking energy: -81.966 Base-Backbone interact. energy: -0.443 local terms energy: -83.821555 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -12.859 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: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -222.036103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.036103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.070814 (E_RNA) where: Base-Base interactions energy: -131.401 where: short stacking energy: -73.998 Base-Backbone interact. energy: -0.749 local terms energy: -89.921158 where: bonds (distance) C4'-P energy: -10.618 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -198.282411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.282411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.367410 (E_RNA) where: Base-Base interactions energy: -114.969 where: short stacking energy: -56.642 Base-Backbone interact. energy: 0.668 local terms energy: -84.066452 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -12.479 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -356.141141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.141141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.141141 (E_RNA) where: Base-Base interactions energy: -237.565 where: short stacking energy: -119.158 Base-Backbone interact. energy: -0.084 local terms energy: -118.491771 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -27.136 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: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -372.801771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.801771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.822514 (E_RNA) where: Base-Base interactions energy: -252.759 where: short stacking energy: -117.478 Base-Backbone interact. energy: 0.288 local terms energy: -120.351493 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -31.052 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: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -340.004266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.004266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.004266 (E_RNA) where: Base-Base interactions energy: -227.203 where: short stacking energy: -118.984 Base-Backbone interact. energy: -0.002 local terms energy: -112.799039 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -27.346 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: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -335.648147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.648147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.915407 (E_RNA) where: Base-Base interactions energy: -224.381 where: short stacking energy: -108.908 Base-Backbone interact. energy: -0.348 local terms energy: -111.186174 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -23.411 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: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -328.786466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.786466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.900985 (E_RNA) where: Base-Base interactions energy: -213.692 where: short stacking energy: -92.077 Base-Backbone interact. energy: -0.909 local terms energy: -114.299966 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -22.770 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: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -320.839516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.839516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.989209 (E_RNA) where: Base-Base interactions energy: -216.772 where: short stacking energy: -104.015 Base-Backbone interact. energy: -0.812 local terms energy: -103.405665 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -27.654 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: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -231.913912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.913912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.152259 (E_RNA) where: Base-Base interactions energy: -125.913 where: short stacking energy: -71.346 Base-Backbone interact. energy: -0.397 local terms energy: -105.842039 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -19.457 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: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -209.690567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.690567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.078861 (E_RNA) where: Base-Base interactions energy: -116.826 where: short stacking energy: -68.319 Base-Backbone interact. energy: -0.276 local terms energy: -92.976695 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -11.436 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: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -197.194645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.194645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.375157 (E_RNA) where: Base-Base interactions energy: -109.913 where: short stacking energy: -52.909 Base-Backbone interact. energy: -0.386 local terms energy: -87.076351 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -9.545 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -199.968692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.968692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.146082 (E_RNA) where: Base-Base interactions energy: -115.413 where: short stacking energy: -63.118 Base-Backbone interact. energy: -0.160 local terms energy: -84.572489 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -16.803 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -352.553539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.553539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.731796 (E_RNA) where: Base-Base interactions energy: -230.585 where: short stacking energy: -113.002 Base-Backbone interact. energy: -0.668 local terms energy: -121.478876 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -29.235 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: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -345.346728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.346728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.351573 (E_RNA) where: Base-Base interactions energy: -225.849 where: short stacking energy: -111.284 Base-Backbone interact. energy: -2.133 local terms energy: -117.369336 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -25.302 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: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -366.405788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.405788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.442521 (E_RNA) where: Base-Base interactions energy: -249.572 where: short stacking energy: -125.797 Base-Backbone interact. energy: -0.724 local terms energy: -116.146287 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -32.428 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: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -330.431701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.431701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.471062 (E_RNA) where: Base-Base interactions energy: -226.601 where: short stacking energy: -110.147 Base-Backbone interact. energy: -0.439 local terms energy: -103.431016 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -23.845 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: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -335.754801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.754801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.754801 (E_RNA) where: Base-Base interactions energy: -229.586 where: short stacking energy: -102.708 Base-Backbone interact. energy: -1.546 local terms energy: -104.622417 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -26.719 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: 59 Temperature: 1.150000 Total energy: -309.890329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.890329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.111773 (E_RNA) where: Base-Base interactions energy: -195.529 where: short stacking energy: -105.527 Base-Backbone interact. energy: -0.443 local terms energy: -114.140168 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -29.766 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -222.551933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.551933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.638496 (E_RNA) where: Base-Base interactions energy: -126.782 where: short stacking energy: -71.237 Base-Backbone interact. energy: -0.522 local terms energy: -95.334809 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -10.055 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: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -224.978046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.978046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.982531 (E_RNA) where: Base-Base interactions energy: -132.874 where: short stacking energy: -75.143 Base-Backbone interact. energy: -0.425 local terms energy: -91.683602 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -14.458 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: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -232.593464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.593464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.754038 (E_RNA) where: Base-Base interactions energy: -140.397 where: short stacking energy: -67.525 Base-Backbone interact. energy: -0.412 local terms energy: -91.945141 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -13.945 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: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -195.004377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.004377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.110328 (E_RNA) where: Base-Base interactions energy: -112.146 where: short stacking energy: -62.764 Base-Backbone interact. energy: -0.603 local terms energy: -82.361391 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -10.122 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: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -358.084558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.084558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.125557 (E_RNA) where: Base-Base interactions energy: -228.381 where: short stacking energy: -117.978 Base-Backbone interact. energy: -0.026 local terms energy: -129.718788 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -31.576 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: 60 Temperature: 0.950000 Total energy: -344.561412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.561412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.638542 (E_RNA) where: Base-Base interactions energy: -224.131 where: short stacking energy: -120.343 Base-Backbone interact. energy: -0.084 local terms energy: -120.423500 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -27.937 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: 60 Temperature: 1.000000 Total energy: -362.110620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.110620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.266866 (E_RNA) where: Base-Base interactions energy: -237.222 where: short stacking energy: -113.100 Base-Backbone interact. energy: -1.135 local terms energy: -123.910208 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -29.501 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: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -335.705724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.705724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.719931 (E_RNA) where: Base-Base interactions energy: -209.678 where: short stacking energy: -108.457 Base-Backbone interact. energy: -1.056 local terms energy: -124.985837 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -31.943 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: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -342.273671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.273671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.687702 (E_RNA) where: Base-Base interactions energy: -211.705 where: short stacking energy: -114.357 Base-Backbone interact. energy: -1.185 local terms energy: -129.797185 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -39.602 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: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -320.933591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.933591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.022147 (E_RNA) where: Base-Base interactions energy: -220.642 where: short stacking energy: -106.219 Base-Backbone interact. energy: -0.777 local terms energy: -99.603332 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -21.912 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: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -223.237979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.237979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.321902 (E_RNA) where: Base-Base interactions energy: -134.846 where: short stacking energy: -79.131 Base-Backbone interact. energy: -1.346 local terms energy: -87.129811 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -14.338 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: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -204.399719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.399719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.477570 (E_RNA) where: Base-Base interactions energy: -123.812 where: short stacking energy: -62.096 Base-Backbone interact. energy: -0.259 local terms energy: -80.405692 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -8.823 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: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -203.917649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.917649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.295081 (E_RNA) where: Base-Base interactions energy: -122.953 where: short stacking energy: -69.539 Base-Backbone interact. energy: -2.747 local terms energy: -78.594374 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -12.206 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -208.907756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.907756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.908246 (E_RNA) where: Base-Base interactions energy: -124.455 where: short stacking energy: -67.634 Base-Backbone interact. energy: -0.093 local terms energy: -84.360417 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -11.314 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: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -357.277063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.277063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.320596 (E_RNA) where: Base-Base interactions energy: -232.063 where: short stacking energy: -121.376 Base-Backbone interact. energy: -0.063 local terms energy: -125.194952 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -31.960 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: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -371.258136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.258136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.385839 (E_RNA) where: Base-Base interactions energy: -254.878 where: short stacking energy: -118.815 Base-Backbone interact. energy: -0.159 local terms energy: -116.349434 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -29.938 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -341.135519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.135519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.188261 (E_RNA) where: Base-Base interactions energy: -227.473 where: short stacking energy: -112.216 Base-Backbone interact. energy: -0.075 local terms energy: -113.640105 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -27.488 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: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -336.973650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.973650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.978048 (E_RNA) where: Base-Base interactions energy: -216.862 where: short stacking energy: -109.716 Base-Backbone interact. energy: 0.576 local terms energy: -120.692468 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -27.950 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: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -316.427100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.427100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.427100 (E_RNA) where: Base-Base interactions energy: -209.233 where: short stacking energy: -99.290 Base-Backbone interact. energy: -0.280 local terms energy: -106.913745 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -27.967 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: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -331.245469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.245469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.290183 (E_RNA) where: Base-Base interactions energy: -225.924 where: short stacking energy: -101.762 Base-Backbone interact. energy: -1.798 local terms energy: -103.567968 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -25.661 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: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -231.073765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.073765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.408027 (E_RNA) where: Base-Base interactions energy: -136.638 where: short stacking energy: -77.701 Base-Backbone interact. energy: -1.845 local terms energy: -92.925665 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -17.338 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: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -233.581098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.581098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.694611 (E_RNA) where: Base-Base interactions energy: -131.110 where: short stacking energy: -73.298 Base-Backbone interact. energy: 1.494 local terms energy: -104.077961 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -17.573 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: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -214.805340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.805340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.919188 (E_RNA) where: Base-Base interactions energy: -121.286 where: short stacking energy: -72.019 Base-Backbone interact. energy: 3.683 local terms energy: -97.315807 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -11.901 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -191.206068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.206068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.249642 (E_RNA) where: Base-Base interactions energy: -109.170 where: short stacking energy: -51.057 Base-Backbone interact. energy: 0.018 local terms energy: -82.097473 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -7.609 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -382.747861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.747861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.802920 (E_RNA) where: Base-Base interactions energy: -260.733 where: short stacking energy: -116.499 Base-Backbone interact. energy: -0.999 local terms energy: -121.070918 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -30.475 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: 62 Temperature: 0.950000 Total energy: -351.130204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.130204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.602739 (E_RNA) where: Base-Base interactions energy: -235.294 where: short stacking energy: -118.823 Base-Backbone interact. energy: -1.350 local terms energy: -114.958600 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -32.960 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: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -330.914779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.914779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.914779 (E_RNA) where: Base-Base interactions energy: -226.361 where: short stacking energy: -106.921 Base-Backbone interact. energy: -0.713 local terms energy: -103.840256 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -26.954 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: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -334.239511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.239511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.346805 (E_RNA) where: Base-Base interactions energy: -223.573 where: short stacking energy: -114.038 Base-Backbone interact. energy: -0.841 local terms energy: -109.933158 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -30.086 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -331.485850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.485850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.744315 (E_RNA) where: Base-Base interactions energy: -209.404 where: short stacking energy: -94.482 Base-Backbone interact. energy: -1.157 local terms energy: -121.182486 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -25.451 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: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -318.258204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.258204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.456377 (E_RNA) where: Base-Base interactions energy: -197.398 where: short stacking energy: -97.924 Base-Backbone interact. energy: -0.132 local terms energy: -120.926711 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -31.415 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: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -224.410926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.410926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.427959 (E_RNA) where: Base-Base interactions energy: -132.911 where: short stacking energy: -70.541 Base-Backbone interact. energy: 1.129 local terms energy: -92.645829 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -13.393 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: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -232.875267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.875267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.891436 (E_RNA) where: Base-Base interactions energy: -141.904 where: short stacking energy: -60.533 Base-Backbone interact. energy: 0.369 local terms energy: -91.357014 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -13.560 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -208.403003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.403003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.478560 (E_RNA) where: Base-Base interactions energy: -118.323 where: short stacking energy: -69.211 Base-Backbone interact. energy: 1.266 local terms energy: -91.420787 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -15.869 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: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -206.291133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.291133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.373614 (E_RNA) where: Base-Base interactions energy: -105.594 where: short stacking energy: -61.216 Base-Backbone interact. energy: -0.050 local terms energy: -100.730235 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -15.571 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: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -393.677050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.677050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.693227 (E_RNA) where: Base-Base interactions energy: -271.442 where: short stacking energy: -130.031 Base-Backbone interact. energy: -1.382 local terms energy: -120.869953 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -31.188 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: 63 Temperature: 0.950000 Total energy: -352.767207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.767207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.815771 (E_RNA) where: Base-Base interactions energy: -233.063 where: short stacking energy: -113.398 Base-Backbone interact. energy: -1.143 local terms energy: -118.609621 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -30.112 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: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -350.702762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.702762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.768643 (E_RNA) where: Base-Base interactions energy: -229.245 where: short stacking energy: -112.464 Base-Backbone interact. energy: -0.964 local terms energy: -120.558913 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -27.879 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: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -332.419366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.419366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.536081 (E_RNA) where: Base-Base interactions energy: -208.126 where: short stacking energy: -108.872 Base-Backbone interact. energy: -0.069 local terms energy: -124.340493 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -31.962 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: 63 Temperature: 1.100000 Total energy: -322.577021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.577021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.631599 (E_RNA) where: Base-Base interactions energy: -213.817 where: short stacking energy: -109.008 Base-Backbone interact. energy: -0.118 local terms energy: -108.696877 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -24.844 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: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -295.554864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.554864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.661052 (E_RNA) where: Base-Base interactions energy: -190.473 where: short stacking energy: -102.553 Base-Backbone interact. energy: -0.072 local terms energy: -105.116108 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -30.551 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: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -221.234428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.234428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.270607 (E_RNA) where: Base-Base interactions energy: -132.874 where: short stacking energy: -68.583 Base-Backbone interact. energy: -0.562 local terms energy: -87.833736 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -10.329 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: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -208.832028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.832028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.885265 (E_RNA) where: Base-Base interactions energy: -116.790 where: short stacking energy: -66.454 Base-Backbone interact. energy: -0.991 local terms energy: -91.104364 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -13.217 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: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -219.423889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.423889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.603545 (E_RNA) where: Base-Base interactions energy: -127.743 where: short stacking energy: -68.940 Base-Backbone interact. energy: -0.480 local terms energy: -91.380717 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -13.459 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -197.113068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.113068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.341350 (E_RNA) where: Base-Base interactions energy: -119.588 where: short stacking energy: -69.853 Base-Backbone interact. energy: -0.479 local terms energy: -77.274161 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -11.876 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: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -385.132321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.132321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.354186 (E_RNA) where: Base-Base interactions energy: -261.310 where: short stacking energy: -124.544 Base-Backbone interact. energy: -1.936 local terms energy: -122.108145 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -31.211 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: 64 Temperature: 0.950000 Total energy: -357.564844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.564844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.606239 (E_RNA) where: Base-Base interactions energy: -238.422 where: short stacking energy: -109.839 Base-Backbone interact. energy: -0.830 local terms energy: -118.354327 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -338.650787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.650787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.762727 (E_RNA) where: Base-Base interactions energy: -215.524 where: short stacking energy: -102.701 Base-Backbone interact. energy: -0.413 local terms energy: -122.825090 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -31.357 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: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -336.133383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.133383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.153444 (E_RNA) where: Base-Base interactions energy: -223.812 where: short stacking energy: -105.887 Base-Backbone interact. energy: -0.162 local terms energy: -112.179824 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -25.100 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: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -330.153963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.153963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.157943 (E_RNA) where: Base-Base interactions energy: -214.421 where: short stacking energy: -102.740 Base-Backbone interact. energy: -0.202 local terms energy: -115.534838 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -26.220 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: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -261.169363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.169363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.220123 (E_RNA) where: Base-Base interactions energy: -168.770 where: short stacking energy: -80.069 Base-Backbone interact. energy: -0.281 local terms energy: -92.168655 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -19.449 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: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -218.171868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.171868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.392246 (E_RNA) where: Base-Base interactions energy: -134.533 where: short stacking energy: -70.928 Base-Backbone interact. energy: 0.712 local terms energy: -84.571083 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -14.868 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: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -222.369681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.369681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.414723 (E_RNA) where: Base-Base interactions energy: -136.455 where: short stacking energy: -72.123 Base-Backbone interact. energy: -1.505 local terms energy: -84.454513 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -11.310 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: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -210.484900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.484900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.536118 (E_RNA) where: Base-Base interactions energy: -130.044 where: short stacking energy: -74.455 Base-Backbone interact. energy: -1.291 local terms energy: -79.200930 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -9.961 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: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -198.565430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.565430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.752308 (E_RNA) where: Base-Base interactions energy: -110.488 where: short stacking energy: -61.603 Base-Backbone interact. energy: -0.253 local terms energy: -88.011520 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -14.591 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: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -382.591781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.591781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.835474 (E_RNA) where: Base-Base interactions energy: -259.424 where: short stacking energy: -115.417 Base-Backbone interact. energy: -0.731 local terms energy: -122.679749 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -34.175 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: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -367.753705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.753705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.014674 (E_RNA) where: Base-Base interactions energy: -241.545 where: short stacking energy: -117.894 Base-Backbone interact. energy: -0.690 local terms energy: -125.779489 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -28.981 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -349.398358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.398358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.565362 (E_RNA) where: Base-Base interactions energy: -230.719 where: short stacking energy: -115.075 Base-Backbone interact. energy: -0.918 local terms energy: -117.927923 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -318.374184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.374184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.463476 (E_RNA) where: Base-Base interactions energy: -213.589 where: short stacking energy: -99.271 Base-Backbone interact. energy: -0.168 local terms energy: -104.706157 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -22.482 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: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -329.687485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.687485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.703930 (E_RNA) where: Base-Base interactions energy: -208.238 where: short stacking energy: -94.509 Base-Backbone interact. energy: -0.139 local terms energy: -121.326835 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -23.341 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: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -284.356650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.356650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.528691 (E_RNA) where: Base-Base interactions energy: -191.519 where: short stacking energy: -94.593 Base-Backbone interact. energy: 1.748 local terms energy: -94.758376 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -250.416531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.416531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.564179 (E_RNA) where: Base-Base interactions energy: -167.986 where: short stacking energy: -73.505 Base-Backbone interact. energy: -0.137 local terms energy: -82.440642 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: 1.398 tors. eta vs tors. theta energy: -19.774 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -225.299107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.299107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.620930 (E_RNA) where: Base-Base interactions energy: -132.019 where: short stacking energy: -82.533 Base-Backbone interact. energy: -0.280 local terms energy: -93.322488 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -13.846 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -210.920652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.920652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.211109 (E_RNA) where: Base-Base interactions energy: -119.141 where: short stacking energy: -66.061 Base-Backbone interact. energy: -0.362 local terms energy: -91.708328 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -7.609 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: 65 Temperature: 1.350000 Total energy: -214.939728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.939728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.108981 (E_RNA) where: Base-Base interactions energy: -121.246 where: short stacking energy: -75.735 Base-Backbone interact. energy: -0.904 local terms energy: -92.959720 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -12.766 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: 66 Temperature: 0.900000 Total energy: -372.398187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.398187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.631509 (E_RNA) where: Base-Base interactions energy: -247.808 where: short stacking energy: -115.466 Base-Backbone interact. energy: -1.405 local terms energy: -123.418422 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -28.381 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: 66 Temperature: 0.950000 Total energy: -359.556139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.556139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.556139 (E_RNA) where: Base-Base interactions energy: -243.092 where: short stacking energy: -112.630 Base-Backbone interact. energy: -1.434 local terms energy: -115.030384 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -29.739 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: 66 Temperature: 1.000000 Total energy: -343.287569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.287569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.544448 (E_RNA) where: Base-Base interactions energy: -223.921 where: short stacking energy: -114.776 Base-Backbone interact. energy: -0.444 local terms energy: -119.179452 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -32.352 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: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -343.153866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.153866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.279736 (E_RNA) where: Base-Base interactions energy: -229.755 where: short stacking energy: -125.667 Base-Backbone interact. energy: -0.005 local terms energy: -113.519413 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -28.145 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: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -324.907509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.907509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.292068 (E_RNA) where: Base-Base interactions energy: -219.118 where: short stacking energy: -100.054 Base-Backbone interact. energy: -0.252 local terms energy: -105.922524 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -20.531 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: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -274.692771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.692771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.692771 (E_RNA) where: Base-Base interactions energy: -171.610 where: short stacking energy: -82.042 Base-Backbone interact. energy: -0.981 local terms energy: -102.100985 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -16.830 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: 66 Temperature: 1.200000 Total energy: -250.718829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.718829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.920739 (E_RNA) where: Base-Base interactions energy: -153.859 where: short stacking energy: -71.117 Base-Backbone interact. energy: 0.234 local terms energy: -97.295841 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -15.797 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: 66 Temperature: 1.250000 Total energy: -203.193397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.193397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.242454 (E_RNA) where: Base-Base interactions energy: -116.505 where: short stacking energy: -68.725 Base-Backbone interact. energy: -0.295 local terms energy: -86.442558 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -11.421 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: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -220.961748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.961748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.171670 (E_RNA) where: Base-Base interactions energy: -129.488 where: short stacking energy: -83.147 Base-Backbone interact. energy: -0.176 local terms energy: -91.507815 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -23.084 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: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -203.370960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.370960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.500677 (E_RNA) where: Base-Base interactions energy: -118.245 where: short stacking energy: -63.136 Base-Backbone interact. energy: -0.184 local terms energy: -85.071759 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -12.232 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: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -366.221136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.221136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.272965 (E_RNA) where: Base-Base interactions energy: -248.088 where: short stacking energy: -117.140 Base-Backbone interact. energy: -0.384 local terms energy: -117.801185 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -30.495 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: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -359.342212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.342212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.428107 (E_RNA) where: Base-Base interactions energy: -235.702 where: short stacking energy: -106.013 Base-Backbone interact. energy: 1.443 local terms energy: -125.168643 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -29.918 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -354.188597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.188597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.245491 (E_RNA) where: Base-Base interactions energy: -237.189 where: short stacking energy: -113.535 Base-Backbone interact. energy: -0.680 local terms energy: -116.376497 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -32.250 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: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -333.886994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.886994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.886994 (E_RNA) where: Base-Base interactions energy: -220.694 where: short stacking energy: -109.335 Base-Backbone interact. energy: -0.633 local terms energy: -112.560390 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -28.936 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: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -325.960497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.960497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.960497 (E_RNA) where: Base-Base interactions energy: -216.282 where: short stacking energy: -105.492 Base-Backbone interact. energy: -0.951 local terms energy: -108.727390 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -28.173 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: 67 Temperature: 1.150000 Total energy: -245.988373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.988373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.203186 (E_RNA) where: Base-Base interactions energy: -141.405 where: short stacking energy: -76.913 Base-Backbone interact. energy: 0.385 local terms energy: -105.182775 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -14.817 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -286.894344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.894344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.926020 (E_RNA) where: Base-Base interactions energy: -189.992 where: short stacking energy: -82.757 Base-Backbone interact. energy: -0.517 local terms energy: -96.417489 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -17.395 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: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -217.483885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.483885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.554963 (E_RNA) where: Base-Base interactions energy: -128.797 where: short stacking energy: -73.973 Base-Backbone interact. energy: -0.709 local terms energy: -88.049071 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -15.727 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: 67 Temperature: 1.300000 Total energy: -214.336168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.336168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.360264 (E_RNA) where: Base-Base interactions energy: -128.183 where: short stacking energy: -69.957 Base-Backbone interact. energy: -0.346 local terms energy: -85.831211 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -16.048 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: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -206.634717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.634717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.848305 (E_RNA) where: Base-Base interactions energy: -118.067 where: short stacking energy: -66.138 Base-Backbone interact. energy: -0.330 local terms energy: -88.451073 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -19.379 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: 68 Temperature: 0.900000 Total energy: -371.539995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.539995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.741989 (E_RNA) where: Base-Base interactions energy: -240.825 where: short stacking energy: -121.181 Base-Backbone interact. energy: -0.205 local terms energy: -130.711902 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -374.164479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.164479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.230019 (E_RNA) where: Base-Base interactions energy: -244.267 where: short stacking energy: -122.658 Base-Backbone interact. energy: -1.069 local terms energy: -128.893384 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -33.268 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: 68 Temperature: 1.000000 Total energy: -344.522367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.522367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.753063 (E_RNA) where: Base-Base interactions energy: -228.028 where: short stacking energy: -112.072 Base-Backbone interact. energy: 0.098 local terms energy: -116.823414 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -28.697 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: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -349.728599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.728599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.746853 (E_RNA) where: Base-Base interactions energy: -227.899 where: short stacking energy: -105.987 Base-Backbone interact. energy: 1.986 local terms energy: -123.833910 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -28.616 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: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -325.478131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.478131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.579503 (E_RNA) where: Base-Base interactions energy: -216.690 where: short stacking energy: -94.841 Base-Backbone interact. energy: -0.333 local terms energy: -108.556731 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -21.522 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: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -232.121624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.121624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.171467 (E_RNA) where: Base-Base interactions energy: -151.702 where: short stacking energy: -66.562 Base-Backbone interact. energy: -1.248 local terms energy: -79.221458 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -5.382 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: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -306.419309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.419309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.565981 (E_RNA) where: Base-Base interactions energy: -199.691 where: short stacking energy: -98.127 Base-Backbone interact. energy: -0.484 local terms energy: -106.391182 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -21.757 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: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -222.530241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.530241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.561143 (E_RNA) where: Base-Base interactions energy: -130.141 where: short stacking energy: -81.413 Base-Backbone interact. energy: -0.624 local terms energy: -91.796702 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -20.059 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: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -209.011723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.011723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.208344 (E_RNA) where: Base-Base interactions energy: -111.804 where: short stacking energy: -62.249 Base-Backbone interact. energy: -0.366 local terms energy: -97.037666 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -12.795 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -198.741200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.741200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.838327 (E_RNA) where: Base-Base interactions energy: -113.808 where: short stacking energy: -57.233 Base-Backbone interact. energy: -1.098 local terms energy: -83.932406 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -9.081 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -357.247920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.247920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.247920 (E_RNA) where: Base-Base interactions energy: -236.873 where: short stacking energy: -113.889 Base-Backbone interact. energy: -2.135 local terms energy: -118.240785 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -32.265 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: 69 Temperature: 0.950000 Total energy: -352.593782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.593782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.618029 (E_RNA) where: Base-Base interactions energy: -232.746 where: short stacking energy: -118.362 Base-Backbone interact. energy: -1.300 local terms energy: -118.571559 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -32.055 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: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -367.319308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.319308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.529022 (E_RNA) where: Base-Base interactions energy: -248.803 where: short stacking energy: -118.790 Base-Backbone interact. energy: 0.910 local terms energy: -119.636280 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -343.982674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.982674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.990388 (E_RNA) where: Base-Base interactions energy: -225.772 where: short stacking energy: -103.630 Base-Backbone interact. energy: -0.906 local terms energy: -117.312679 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -25.732 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: 69 Temperature: 1.100000 Total energy: -343.393401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.393401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.422890 (E_RNA) where: Base-Base interactions energy: -231.483 where: short stacking energy: -109.081 Base-Backbone interact. energy: 0.989 local terms energy: -112.929065 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -26.351 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: 69 Temperature: 1.150000 Total energy: -318.002466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.002466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.141904 (E_RNA) where: Base-Base interactions energy: -212.077 where: short stacking energy: -106.408 Base-Backbone interact. energy: -0.059 local terms energy: -106.005454 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -20.078 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: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -228.655251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.655251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.655251 (E_RNA) where: Base-Base interactions energy: -148.837 where: short stacking energy: -69.395 Base-Backbone interact. energy: -0.374 local terms energy: -79.444842 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -10.134 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: 69 Temperature: 1.250000 Total energy: -225.523568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.523568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.624287 (E_RNA) where: Base-Base interactions energy: -128.263 where: short stacking energy: -70.008 Base-Backbone interact. energy: -0.203 local terms energy: -97.158254 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -13.304 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: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -202.054097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.054097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.136070 (E_RNA) where: Base-Base interactions energy: -114.308 where: short stacking energy: -62.429 Base-Backbone interact. energy: -0.259 local terms energy: -87.568226 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -10.703 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -13.527 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: 69 Temperature: 1.350000 Total energy: -205.911179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.911179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.231535 (E_RNA) where: Base-Base interactions energy: -112.739 where: short stacking energy: -69.264 Base-Backbone interact. energy: -0.185 local terms energy: -93.307379 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -18.153 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: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -367.575084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.575084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.823831 (E_RNA) where: Base-Base interactions energy: -239.225 where: short stacking energy: -119.904 Base-Backbone interact. energy: -2.608 local terms energy: -125.990546 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -359.619218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.619218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.767249 (E_RNA) where: Base-Base interactions energy: -229.040 where: short stacking energy: -113.791 Base-Backbone interact. energy: 0.171 local terms energy: -130.898875 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -27.033 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: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -351.492528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.492528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.513851 (E_RNA) where: Base-Base interactions energy: -234.659 where: short stacking energy: -99.837 Base-Backbone interact. energy: -1.346 local terms energy: -115.508899 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -21.875 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -353.280496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.280496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.386362 (E_RNA) where: Base-Base interactions energy: -234.753 where: short stacking energy: -104.299 Base-Backbone interact. energy: -1.163 local terms energy: -117.469772 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -30.970 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: 70 Temperature: 1.100000 Total energy: -333.892890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.892890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.892890 (E_RNA) where: Base-Base interactions energy: -213.923 where: short stacking energy: -101.891 Base-Backbone interact. energy: -0.024 local terms energy: -119.945774 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -29.136 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: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -313.643323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.643323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.765597 (E_RNA) where: Base-Base interactions energy: -203.059 where: short stacking energy: -89.906 Base-Backbone interact. energy: -1.373 local terms energy: -109.334070 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -22.849 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: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -250.530808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.530808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.530808 (E_RNA) where: Base-Base interactions energy: -143.467 where: short stacking energy: -89.158 Base-Backbone interact. energy: -0.073 local terms energy: -106.991042 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -20.964 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: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -213.045046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.045046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.187305 (E_RNA) where: Base-Base interactions energy: -139.320 where: short stacking energy: -74.519 Base-Backbone interact. energy: -0.570 local terms energy: -73.298130 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -13.717 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: 70 Temperature: 1.300000 Total energy: -200.411511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.411511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.902907 (E_RNA) where: Base-Base interactions energy: -114.510 where: short stacking energy: -65.209 Base-Backbone interact. energy: -0.312 local terms energy: -86.080617 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -12.236 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -189.096099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.096099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.344966 (E_RNA) where: Base-Base interactions energy: -104.904 where: short stacking energy: -59.604 Base-Backbone interact. energy: 2.539 local terms energy: -86.979633 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -11.766 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: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -363.663353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.663353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.672596 (E_RNA) where: Base-Base interactions energy: -240.713 where: short stacking energy: -113.240 Base-Backbone interact. energy: -1.290 local terms energy: -121.668721 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -31.467 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: 71 Temperature: 0.950000 Total energy: -345.824998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.824998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.824998 (E_RNA) where: Base-Base interactions energy: -220.041 where: short stacking energy: -104.035 Base-Backbone interact. energy: 0.087 local terms energy: -125.871038 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -30.208 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: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -342.597257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.597257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.631912 (E_RNA) where: Base-Base interactions energy: -235.111 where: short stacking energy: -115.300 Base-Backbone interact. energy: -0.457 local terms energy: -107.063923 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -27.054 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: 71 Temperature: 1.050000 Total energy: -358.774684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.774684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.791870 (E_RNA) where: Base-Base interactions energy: -242.644 where: short stacking energy: -110.970 Base-Backbone interact. energy: -1.146 local terms energy: -115.002341 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -28.218 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: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -353.627632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.627632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.641293 (E_RNA) where: Base-Base interactions energy: -236.975 where: short stacking energy: -113.975 Base-Backbone interact. energy: -0.865 local terms energy: -115.800878 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -31.012 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: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -326.020454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.020454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.028074 (E_RNA) where: Base-Base interactions energy: -215.473 where: short stacking energy: -99.995 Base-Backbone interact. energy: 0.009 local terms energy: -110.563781 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -22.703 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: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -236.046928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.046928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.106387 (E_RNA) where: Base-Base interactions energy: -145.731 where: short stacking energy: -64.732 Base-Backbone interact. energy: -0.590 local terms energy: -89.785197 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -18.063 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: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -221.863941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.863941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.163728 (E_RNA) where: Base-Base interactions energy: -121.645 where: short stacking energy: -69.199 Base-Backbone interact. energy: -0.103 local terms energy: -100.416335 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -19.571 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -204.357039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.357039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.431745 (E_RNA) where: Base-Base interactions energy: -118.771 where: short stacking energy: -71.384 Base-Backbone interact. energy: -0.128 local terms energy: -85.532661 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -11.809 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: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -183.221724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.221724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.224150 (E_RNA) where: Base-Base interactions energy: -102.972 where: short stacking energy: -48.364 Base-Backbone interact. energy: -0.504 local terms energy: -79.747560 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -3.674 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -363.283991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.283991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.314467 (E_RNA) where: Base-Base interactions energy: -241.533 where: short stacking energy: -116.862 Base-Backbone interact. energy: 0.564 local terms energy: -122.345762 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -29.099 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: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -344.719357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.719357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.827510 (E_RNA) where: Base-Base interactions energy: -229.376 where: short stacking energy: -115.106 Base-Backbone interact. energy: -1.983 local terms energy: -113.468444 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -26.865 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: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -364.572919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.572919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.640519 (E_RNA) where: Base-Base interactions energy: -244.627 where: short stacking energy: -114.007 Base-Backbone interact. energy: -0.612 local terms energy: -119.400904 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -31.797 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: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -332.453296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.453296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.920030 (E_RNA) where: Base-Base interactions energy: -215.498 where: short stacking energy: -109.255 Base-Backbone interact. energy: -0.377 local terms energy: -117.044966 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -23.121 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -334.855875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.855875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.884932 (E_RNA) where: Base-Base interactions energy: -226.205 where: short stacking energy: -118.226 Base-Backbone interact. energy: -0.927 local terms energy: -107.753383 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -29.226 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -314.420630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.420630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.530120 (E_RNA) where: Base-Base interactions energy: -210.275 where: short stacking energy: -98.048 Base-Backbone interact. energy: -1.262 local terms energy: -102.993009 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -22.377 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: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -241.187472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.187472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.240367 (E_RNA) where: Base-Base interactions energy: -137.026 where: short stacking energy: -70.082 Base-Backbone interact. energy: -0.026 local terms energy: -104.187785 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -22.117 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: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -232.618011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.618011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.664849 (E_RNA) where: Base-Base interactions energy: -133.230 where: short stacking energy: -66.354 Base-Backbone interact. energy: -0.137 local terms energy: -99.297406 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -12.538 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: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -203.553257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.553257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.619243 (E_RNA) where: Base-Base interactions energy: -126.629 where: short stacking energy: -73.757 Base-Backbone interact. energy: 0.303 local terms energy: -77.293324 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -9.223 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: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -211.053057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.053057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.368607 (E_RNA) where: Base-Base interactions energy: -116.198 where: short stacking energy: -57.166 Base-Backbone interact. energy: -0.266 local terms energy: -94.904346 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -15.167 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: 73 Temperature: 0.900000 Total energy: -358.410772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.410772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.456355 (E_RNA) where: Base-Base interactions energy: -239.392 where: short stacking energy: -116.475 Base-Backbone interact. energy: -1.209 local terms energy: -117.854766 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -32.312 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -379.708380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.708380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.725844 (E_RNA) where: Base-Base interactions energy: -258.153 where: short stacking energy: -124.142 Base-Backbone interact. energy: -0.658 local terms energy: -120.914600 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -31.706 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: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -338.071160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.071160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.079019 (E_RNA) where: Base-Base interactions energy: -224.683 where: short stacking energy: -102.933 Base-Backbone interact. energy: -0.915 local terms energy: -112.480948 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -28.695 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: 73 Temperature: 1.050000 Total energy: -333.396727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.396727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.426726 (E_RNA) where: Base-Base interactions energy: -222.127 where: short stacking energy: -108.855 Base-Backbone interact. energy: -1.084 local terms energy: -110.216006 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -30.142 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: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -328.114482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.114482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.369510 (E_RNA) where: Base-Base interactions energy: -217.093 where: short stacking energy: -103.134 Base-Backbone interact. energy: -0.206 local terms energy: -111.070144 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -22.639 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: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -329.030469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.030469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.035793 (E_RNA) where: Base-Base interactions energy: -222.250 where: short stacking energy: -97.676 Base-Backbone interact. energy: -0.075 local terms energy: -106.711504 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -22.649 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -224.108183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.108183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.195915 (E_RNA) where: Base-Base interactions energy: -125.871 where: short stacking energy: -70.232 Base-Backbone interact. energy: -1.330 local terms energy: -96.995169 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -15.046 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: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -236.183699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.183699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.202319 (E_RNA) where: Base-Base interactions energy: -142.203 where: short stacking energy: -74.997 Base-Backbone interact. energy: -0.210 local terms energy: -93.788593 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -16.222 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: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -246.352217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.352217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.515969 (E_RNA) where: Base-Base interactions energy: -155.450 where: short stacking energy: -84.800 Base-Backbone interact. energy: 2.417 local terms energy: -93.482827 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -18.290 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: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -211.911504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.911504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.049944 (E_RNA) where: Base-Base interactions energy: -127.575 where: short stacking energy: -61.191 Base-Backbone interact. energy: 0.016 local terms energy: -84.491112 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -12.473 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: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -387.211874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.211874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.416247 (E_RNA) where: Base-Base interactions energy: -262.591 where: short stacking energy: -122.498 Base-Backbone interact. energy: 2.155 local terms energy: -126.980026 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -37.485 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: 74 Temperature: 0.950000 Total energy: -349.443178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.443178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.443178 (E_RNA) where: Base-Base interactions energy: -232.479 where: short stacking energy: -108.793 Base-Backbone interact. energy: -0.411 local terms energy: -116.553877 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -30.013 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: 74 Temperature: 1.000000 Total energy: -330.834563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.834563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.996142 (E_RNA) where: Base-Base interactions energy: -220.910 where: short stacking energy: -107.969 Base-Backbone interact. energy: -0.343 local terms energy: -109.743651 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -328.343668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.343668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.369657 (E_RNA) where: Base-Base interactions energy: -219.754 where: short stacking energy: -108.919 Base-Backbone interact. energy: -0.590 local terms energy: -108.025894 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -27.593 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: 74 Temperature: 1.100000 Total energy: -320.163997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.163997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.366667 (E_RNA) where: Base-Base interactions energy: -209.097 where: short stacking energy: -102.495 Base-Backbone interact. energy: -0.376 local terms energy: -110.893547 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -27.021 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: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -312.156724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.156724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.166868 (E_RNA) where: Base-Base interactions energy: -202.394 where: short stacking energy: -93.794 Base-Backbone interact. energy: 0.710 local terms energy: -110.482994 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -26.848 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: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -218.310189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.310189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.326236 (E_RNA) where: Base-Base interactions energy: -117.957 where: short stacking energy: -68.410 Base-Backbone interact. energy: 0.330 local terms energy: -100.699024 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -12.478 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: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -221.763186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.763186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.012808 (E_RNA) where: Base-Base interactions energy: -130.154 where: short stacking energy: -80.557 Base-Backbone interact. energy: -0.303 local terms energy: -91.555504 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -21.711 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: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -247.867547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.867547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.951447 (E_RNA) where: Base-Base interactions energy: -157.863 where: short stacking energy: -83.180 Base-Backbone interact. energy: -0.203 local terms energy: -89.885372 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -21.129 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -194.078733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.078733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.114729 (E_RNA) where: Base-Base interactions energy: -110.934 where: short stacking energy: -47.019 Base-Backbone interact. energy: -0.564 local terms energy: -82.616634 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -9.137 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: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -386.222511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.222511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.271100 (E_RNA) where: Base-Base interactions energy: -268.839 where: short stacking energy: -123.628 Base-Backbone interact. energy: -0.770 local terms energy: -116.662227 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -33.510 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: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -352.253193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.253193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.309948 (E_RNA) where: Base-Base interactions energy: -228.104 where: short stacking energy: -116.711 Base-Backbone interact. energy: 0.365 local terms energy: -124.571213 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -27.824 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: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -342.084940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.084940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.084940 (E_RNA) where: Base-Base interactions energy: -226.655 where: short stacking energy: -112.066 Base-Backbone interact. energy: -0.603 local terms energy: -114.827331 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -25.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -334.776838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.776838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.789574 (E_RNA) where: Base-Base interactions energy: -220.282 where: short stacking energy: -99.094 Base-Backbone interact. energy: 0.966 local terms energy: -115.473406 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -24.520 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: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -346.865811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.865811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.322350 (E_RNA) where: Base-Base interactions energy: -230.042 where: short stacking energy: -107.564 Base-Backbone interact. energy: -1.166 local terms energy: -116.114358 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -27.907 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -317.115148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.115148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.182749 (E_RNA) where: Base-Base interactions energy: -208.478 where: short stacking energy: -97.910 Base-Backbone interact. energy: -0.146 local terms energy: -108.558940 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -24.202 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: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -226.001644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.001644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.091863 (E_RNA) where: Base-Base interactions energy: -136.856 where: short stacking energy: -77.360 Base-Backbone interact. energy: -0.174 local terms energy: -89.062024 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -11.376 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: 75 Temperature: 1.250000 Total energy: -221.483455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.483455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.503035 (E_RNA) where: Base-Base interactions energy: -132.411 where: short stacking energy: -63.990 Base-Backbone interact. energy: 1.429 local terms energy: -90.520654 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -11.986 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: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -208.053027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.053027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.317324 (E_RNA) where: Base-Base interactions energy: -121.278 where: short stacking energy: -70.264 Base-Backbone interact. energy: -0.143 local terms energy: -86.896356 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -14.510 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: 75 Temperature: 1.350000 Total energy: -203.504028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.504028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.136361 (E_RNA) where: Base-Base interactions energy: -123.746 where: short stacking energy: -77.531 Base-Backbone interact. energy: 0.241 local terms energy: -80.630720 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -11.687 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -374.060767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.060767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.060767 (E_RNA) where: Base-Base interactions energy: -249.684 where: short stacking energy: -113.032 Base-Backbone interact. energy: -1.456 local terms energy: -122.920420 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -32.490 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: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -356.273573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.273573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.427008 (E_RNA) where: Base-Base interactions energy: -227.098 where: short stacking energy: -119.369 Base-Backbone interact. energy: -0.340 local terms energy: -128.989334 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -340.933041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.933041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.007145 (E_RNA) where: Base-Base interactions energy: -226.909 where: short stacking energy: -111.089 Base-Backbone interact. energy: -0.880 local terms energy: -113.217648 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -340.832775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.832775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.873570 (E_RNA) where: Base-Base interactions energy: -210.400 where: short stacking energy: -103.474 Base-Backbone interact. energy: -0.223 local terms energy: -130.250558 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -32.619 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: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -345.463829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.463829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.802512 (E_RNA) where: Base-Base interactions energy: -227.140 where: short stacking energy: -113.761 Base-Backbone interact. energy: -1.087 local terms energy: -117.575131 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -28.777 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -314.565723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.565723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.951647 (E_RNA) where: Base-Base interactions energy: -205.393 where: short stacking energy: -106.106 Base-Backbone interact. energy: -0.573 local terms energy: -108.985434 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -26.377 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: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -259.292174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.292174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.292174 (E_RNA) where: Base-Base interactions energy: -162.888 where: short stacking energy: -96.329 Base-Backbone interact. energy: -0.294 local terms energy: -96.110260 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -24.255 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: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -230.156246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.156246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.802812 (E_RNA) where: Base-Base interactions energy: -134.778 where: short stacking energy: -77.321 Base-Backbone interact. energy: -0.527 local terms energy: -95.497727 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -18.696 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -209.021914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.021914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.616484 (E_RNA) where: Base-Base interactions energy: -120.547 where: short stacking energy: -60.964 Base-Backbone interact. energy: 0.170 local terms energy: -89.239558 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -18.436 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: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -219.711477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.711477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.863981 (E_RNA) where: Base-Base interactions energy: -132.587 where: short stacking energy: -66.070 Base-Backbone interact. energy: -0.511 local terms energy: -86.766317 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -7.009 tors. eta vs tors. theta energy: -15.105 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -367.619394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.619394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.756756 (E_RNA) where: Base-Base interactions energy: -242.642 where: short stacking energy: -117.072 Base-Backbone interact. energy: -0.776 local terms energy: -124.338888 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -30.122 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -353.404767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.404767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.485359 (E_RNA) where: Base-Base interactions energy: -224.318 where: short stacking energy: -114.201 Base-Backbone interact. energy: -1.336 local terms energy: -127.831547 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -33.310 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -344.357161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.357161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.440355 (E_RNA) where: Base-Base interactions energy: -228.477 where: short stacking energy: -123.911 Base-Backbone interact. energy: -0.877 local terms energy: -115.085759 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -27.980 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: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -337.701946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.701946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.701946 (E_RNA) where: Base-Base interactions energy: -219.071 where: short stacking energy: -100.508 Base-Backbone interact. energy: 0.279 local terms energy: -118.910168 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -33.038 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: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -332.217445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.217445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.326942 (E_RNA) where: Base-Base interactions energy: -216.439 where: short stacking energy: -105.596 Base-Backbone interact. energy: -0.462 local terms energy: -115.425761 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -31.973 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: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -314.197471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.197471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.236389 (E_RNA) where: Base-Base interactions energy: -201.199 where: short stacking energy: -88.802 Base-Backbone interact. energy: -0.778 local terms energy: -112.259442 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -24.845 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: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -259.416656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.416656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.428695 (E_RNA) where: Base-Base interactions energy: -160.149 where: short stacking energy: -86.577 Base-Backbone interact. energy: 1.493 local terms energy: -100.772377 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -19.559 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: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -225.961055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.961055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.974208 (E_RNA) where: Base-Base interactions energy: -129.267 where: short stacking energy: -67.432 Base-Backbone interact. energy: -0.264 local terms energy: -96.443554 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -10.847 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: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -229.645614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.645614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.894147 (E_RNA) where: Base-Base interactions energy: -139.264 where: short stacking energy: -80.701 Base-Backbone interact. energy: 0.065 local terms energy: -90.694587 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -18.794 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -212.962990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.962990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.514405 (E_RNA) where: Base-Base interactions energy: -119.706 where: short stacking energy: -60.629 Base-Backbone interact. energy: -0.724 local terms energy: -93.084318 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -13.412 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: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -370.194651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.194651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.201781 (E_RNA) where: Base-Base interactions energy: -252.675 where: short stacking energy: -119.678 Base-Backbone interact. energy: -0.578 local terms energy: -116.948134 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -30.773 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: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -344.725692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.725692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.946099 (E_RNA) where: Base-Base interactions energy: -237.901 where: short stacking energy: -106.270 Base-Backbone interact. energy: -0.091 local terms energy: -106.954405 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -347.784561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.784561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.864805 (E_RNA) where: Base-Base interactions energy: -235.832 where: short stacking energy: -110.989 Base-Backbone interact. energy: -0.244 local terms energy: -111.788824 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -29.223 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: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -338.323703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.323703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.323703 (E_RNA) where: Base-Base interactions energy: -218.064 where: short stacking energy: -109.555 Base-Backbone interact. energy: -0.169 local terms energy: -120.090372 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -30.452 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: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -336.118976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.118976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.154304 (E_RNA) where: Base-Base interactions energy: -218.387 where: short stacking energy: -101.538 Base-Backbone interact. energy: -2.527 local terms energy: -115.240050 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -28.677 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: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -320.887177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.887177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.266046 (E_RNA) where: Base-Base interactions energy: -233.064 where: short stacking energy: -107.005 Base-Backbone interact. energy: 0.215 local terms energy: -88.417044 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: -18.313 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -281.366614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.366614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.459517 (E_RNA) where: Base-Base interactions energy: -192.896 where: short stacking energy: -91.911 Base-Backbone interact. energy: -0.507 local terms energy: -88.056470 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -16.521 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: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -216.499429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.499429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.526660 (E_RNA) where: Base-Base interactions energy: -127.924 where: short stacking energy: -72.594 Base-Backbone interact. energy: -0.194 local terms energy: -88.408496 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -13.811 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: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -220.259314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.259314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.427981 (E_RNA) where: Base-Base interactions energy: -134.235 where: short stacking energy: -69.762 Base-Backbone interact. energy: -0.333 local terms energy: -85.859814 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -13.679 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -202.850098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.850098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.354652 (E_RNA) where: Base-Base interactions energy: -122.005 where: short stacking energy: -67.104 Base-Backbone interact. energy: -0.102 local terms energy: -81.247473 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -11.539 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -373.079495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.079495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.103231 (E_RNA) where: Base-Base interactions energy: -260.709 where: short stacking energy: -122.702 Base-Backbone interact. energy: -1.134 local terms energy: -111.260026 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -27.078 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: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -365.328550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.328550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.414041 (E_RNA) where: Base-Base interactions energy: -240.024 where: short stacking energy: -115.908 Base-Backbone interact. energy: -2.078 local terms energy: -123.311546 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -32.300 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: 79 Temperature: 1.000000 Total energy: -360.698097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.698097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.710388 (E_RNA) where: Base-Base interactions energy: -234.206 where: short stacking energy: -116.516 Base-Backbone interact. energy: 0.068 local terms energy: -126.571994 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -30.248 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: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -344.983232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.983232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.024611 (E_RNA) where: Base-Base interactions energy: -232.839 where: short stacking energy: -107.365 Base-Backbone interact. energy: -0.949 local terms energy: -111.237245 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -25.795 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: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -329.893662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.893662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.021746 (E_RNA) where: Base-Base interactions energy: -220.096 where: short stacking energy: -113.881 Base-Backbone interact. energy: -0.680 local terms energy: -109.245698 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -28.265 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -315.766821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.766821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.798521 (E_RNA) where: Base-Base interactions energy: -219.507 where: short stacking energy: -100.931 Base-Backbone interact. energy: 0.541 local terms energy: -96.832088 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -21.286 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -318.235967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.235967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.318909 (E_RNA) where: Base-Base interactions energy: -204.145 where: short stacking energy: -87.477 Base-Backbone interact. energy: 1.650 local terms energy: -115.823285 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -21.493 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: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -209.848771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.848771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.013903 (E_RNA) where: Base-Base interactions energy: -119.781 where: short stacking energy: -58.726 Base-Backbone interact. energy: 0.075 local terms energy: -90.307490 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -9.475 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -213.769582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.769582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.867017 (E_RNA) where: Base-Base interactions energy: -122.012 where: short stacking energy: -71.665 Base-Backbone interact. energy: -0.207 local terms energy: -91.647338 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -18.386 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: 79 Temperature: 1.350000 Total energy: -206.701261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.701261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.762376 (E_RNA) where: Base-Base interactions energy: -132.346 where: short stacking energy: -74.467 Base-Backbone interact. energy: -0.514 local terms energy: -73.901936 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -13.167 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: 80 Temperature: 0.900000 Total energy: -371.314188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.314188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.333486 (E_RNA) where: Base-Base interactions energy: -249.398 where: short stacking energy: -121.013 Base-Backbone interact. energy: -1.403 local terms energy: -120.533127 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -28.725 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: 80 Temperature: 0.950000 Total energy: -359.740296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.740296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.841139 (E_RNA) where: Base-Base interactions energy: -236.566 where: short stacking energy: -116.633 Base-Backbone interact. energy: 0.102 local terms energy: -123.376928 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -33.268 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: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -356.799320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.799320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.890589 (E_RNA) where: Base-Base interactions energy: -229.152 where: short stacking energy: -115.969 Base-Backbone interact. energy: -1.135 local terms energy: -126.604224 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -30.135 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: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -336.356339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.356339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.406906 (E_RNA) where: Base-Base interactions energy: -228.847 where: short stacking energy: -102.986 Base-Backbone interact. energy: -1.375 local terms energy: -106.185012 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -26.347 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: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -338.125563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.125563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.161174 (E_RNA) where: Base-Base interactions energy: -229.314 where: short stacking energy: -112.188 Base-Backbone interact. energy: -2.337 local terms energy: -106.510301 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -25.696 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: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -325.600585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.600585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.600585 (E_RNA) where: Base-Base interactions energy: -218.823 where: short stacking energy: -102.296 Base-Backbone interact. energy: -1.510 local terms energy: -105.267246 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -23.496 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: 80 Temperature: 1.200000 Total energy: -320.390626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.390626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.539645 (E_RNA) where: Base-Base interactions energy: -202.062 where: short stacking energy: -96.069 Base-Backbone interact. energy: -0.487 local terms energy: -117.990518 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -26.343 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: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -221.849749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.849749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.054798 (E_RNA) where: Base-Base interactions energy: -132.368 where: short stacking energy: -73.889 Base-Backbone interact. energy: -0.039 local terms energy: -89.647434 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -18.489 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: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -207.043501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.043501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.116382 (E_RNA) where: Base-Base interactions energy: -111.103 where: short stacking energy: -59.096 Base-Backbone interact. energy: -2.560 local terms energy: -93.453488 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -12.614 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: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -200.367036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.367036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.597937 (E_RNA) where: Base-Base interactions energy: -125.358 where: short stacking energy: -66.066 Base-Backbone interact. energy: 0.813 local terms energy: -76.053910 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -9.860 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: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -378.351476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.351476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.395618 (E_RNA) where: Base-Base interactions energy: -252.808 where: short stacking energy: -119.256 Base-Backbone interact. energy: 0.456 local terms energy: -126.043625 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -32.446 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: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -362.916709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.916709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.946143 (E_RNA) where: Base-Base interactions energy: -246.026 where: short stacking energy: -109.437 Base-Backbone interact. energy: -0.766 local terms energy: -116.153813 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -31.392 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: 81 Temperature: 1.000000 Total energy: -342.251358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.251358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.475237 (E_RNA) where: Base-Base interactions energy: -216.909 where: short stacking energy: -102.664 Base-Backbone interact. energy: 1.053 local terms energy: -126.618735 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -26.746 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: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -349.237927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.237927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.317922 (E_RNA) where: Base-Base interactions energy: -228.675 where: short stacking energy: -118.344 Base-Backbone interact. energy: -0.826 local terms energy: -119.816939 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -31.091 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: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -324.535111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.535111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.643825 (E_RNA) where: Base-Base interactions energy: -220.330 where: short stacking energy: -98.294 Base-Backbone interact. energy: 0.296 local terms energy: -104.610232 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -25.151 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: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -317.753649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.753649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.753649 (E_RNA) where: Base-Base interactions energy: -212.844 where: short stacking energy: -105.498 Base-Backbone interact. energy: -0.122 local terms energy: -104.787985 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -27.011 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: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -313.301566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.301566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.364868 (E_RNA) where: Base-Base interactions energy: -211.717 where: short stacking energy: -95.825 Base-Backbone interact. energy: -2.821 local terms energy: -98.827288 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -24.354 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: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -218.688363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.688363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.741494 (E_RNA) where: Base-Base interactions energy: -146.405 where: short stacking energy: -66.178 Base-Backbone interact. energy: -0.437 local terms energy: -71.899722 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -8.809 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: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -230.752200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.752200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.146019 (E_RNA) where: Base-Base interactions energy: -136.413 where: short stacking energy: -68.625 Base-Backbone interact. energy: -0.721 local terms energy: -94.012514 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -14.015 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -215.728477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.728477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.954497 (E_RNA) where: Base-Base interactions energy: -127.435 where: short stacking energy: -62.344 Base-Backbone interact. energy: -0.077 local terms energy: -88.442543 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -10.445 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: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -361.019987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.019987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.153981 (E_RNA) where: Base-Base interactions energy: -241.751 where: short stacking energy: -118.568 Base-Backbone interact. energy: -0.292 local terms energy: -119.111125 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -375.175780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.175780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.239559 (E_RNA) where: Base-Base interactions energy: -247.351 where: short stacking energy: -108.491 Base-Backbone interact. energy: -0.743 local terms energy: -127.145236 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -32.143 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: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -351.431457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.431457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.501011 (E_RNA) where: Base-Base interactions energy: -234.780 where: short stacking energy: -120.553 Base-Backbone interact. energy: -0.145 local terms energy: -116.575723 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -30.119 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: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -340.151520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.151520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.211133 (E_RNA) where: Base-Base interactions energy: -219.534 where: short stacking energy: -105.431 Base-Backbone interact. energy: -0.512 local terms energy: -120.164639 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -27.337 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: 82 Temperature: 1.100000 Total energy: -328.156934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.156934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.160217 (E_RNA) where: Base-Base interactions energy: -218.603 where: short stacking energy: -107.668 Base-Backbone interact. energy: -0.115 local terms energy: -109.442752 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -34.171 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: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -321.130718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.130718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.152146 (E_RNA) where: Base-Base interactions energy: -212.993 where: short stacking energy: -106.954 Base-Backbone interact. energy: -0.214 local terms energy: -107.945607 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -26.294 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: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -305.800313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.800313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.804130 (E_RNA) where: Base-Base interactions energy: -201.920 where: short stacking energy: -91.156 Base-Backbone interact. energy: 1.129 local terms energy: -105.012559 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -24.713 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: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -217.267013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.267013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.373764 (E_RNA) where: Base-Base interactions energy: -133.087 where: short stacking energy: -71.110 Base-Backbone interact. energy: -0.467 local terms energy: -83.820443 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -4.493 tors. eta vs tors. theta energy: -14.643 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: 82 Temperature: 1.300000 Total energy: -218.862568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.862568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.175950 (E_RNA) where: Base-Base interactions energy: -117.209 where: short stacking energy: -66.836 Base-Backbone interact. energy: -0.247 local terms energy: -102.719953 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -15.740 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -257.905895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.905895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.155332 (E_RNA) where: Base-Base interactions energy: -164.423 where: short stacking energy: -101.230 Base-Backbone interact. energy: 0.208 local terms energy: -93.941282 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -23.632 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: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -377.371538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.371538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.469891 (E_RNA) where: Base-Base interactions energy: -246.252 where: short stacking energy: -123.661 Base-Backbone interact. energy: -1.273 local terms energy: -129.944562 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -33.423 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: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -357.868842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.868842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.875268 (E_RNA) where: Base-Base interactions energy: -232.141 where: short stacking energy: -116.569 Base-Backbone interact. energy: 0.328 local terms energy: -126.062458 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -28.864 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: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -373.073343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.073343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.095918 (E_RNA) where: Base-Base interactions energy: -246.227 where: short stacking energy: -117.966 Base-Backbone interact. energy: -0.035 local terms energy: -126.834008 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -339.963792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.963792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.115093 (E_RNA) where: Base-Base interactions energy: -229.582 where: short stacking energy: -111.549 Base-Backbone interact. energy: -1.259 local terms energy: -109.273924 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -23.688 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: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -320.713906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.713906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.762179 (E_RNA) where: Base-Base interactions energy: -218.027 where: short stacking energy: -100.648 Base-Backbone interact. energy: -0.393 local terms energy: -102.341718 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -21.410 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: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -319.714878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.714878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.714878 (E_RNA) where: Base-Base interactions energy: -219.445 where: short stacking energy: -90.280 Base-Backbone interact. energy: -0.679 local terms energy: -99.590572 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -21.901 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: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -313.017055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.017055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.174936 (E_RNA) where: Base-Base interactions energy: -200.791 where: short stacking energy: -107.137 Base-Backbone interact. energy: -0.126 local terms energy: -112.257631 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -25.930 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -218.675272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.675272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.732375 (E_RNA) where: Base-Base interactions energy: -132.886 where: short stacking energy: -77.819 Base-Backbone interact. energy: 0.019 local terms energy: -85.865348 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -18.809 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -237.040243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.040243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.273545 (E_RNA) where: Base-Base interactions energy: -145.301 where: short stacking energy: -70.456 Base-Backbone interact. energy: -0.243 local terms energy: -91.729483 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -18.774 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: 83 Temperature: 1.350000 Total energy: -212.665370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.665370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.772789 (E_RNA) where: Base-Base interactions energy: -123.390 where: short stacking energy: -73.118 Base-Backbone interact. energy: 0.043 local terms energy: -89.425745 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -11.778 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -17.290 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: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -362.214877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.214877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.240139 (E_RNA) where: Base-Base interactions energy: -242.077 where: short stacking energy: -115.429 Base-Backbone interact. energy: -0.475 local terms energy: -119.687569 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -31.037 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: 84 Temperature: 0.950000 Total energy: -348.363688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.363688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.754378 (E_RNA) where: Base-Base interactions energy: -233.792 where: short stacking energy: -114.611 Base-Backbone interact. energy: 1.035 local terms energy: -115.997101 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -28.331 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: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -363.240618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.240618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.240618 (E_RNA) where: Base-Base interactions energy: -244.190 where: short stacking energy: -130.255 Base-Backbone interact. energy: -0.354 local terms energy: -118.697124 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -31.935 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: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -339.497855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.497855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.497855 (E_RNA) where: Base-Base interactions energy: -222.982 where: short stacking energy: -111.920 Base-Backbone interact. energy: -1.596 local terms energy: -114.919545 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -27.153 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: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -314.845498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.845498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.963743 (E_RNA) where: Base-Base interactions energy: -211.331 where: short stacking energy: -98.045 Base-Backbone interact. energy: -0.042 local terms energy: -103.590728 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -23.516 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: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -311.966917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.966917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.966917 (E_RNA) where: Base-Base interactions energy: -213.684 where: short stacking energy: -95.646 Base-Backbone interact. energy: -0.426 local terms energy: -97.855984 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -18.605 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: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -288.731869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.731869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.386361 (E_RNA) where: Base-Base interactions energy: -180.116 where: short stacking energy: -82.818 Base-Backbone interact. energy: -1.679 local terms energy: -107.591868 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -21.496 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: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -220.461742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.461742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.557737 (E_RNA) where: Base-Base interactions energy: -126.733 where: short stacking energy: -68.685 Base-Backbone interact. energy: -0.929 local terms energy: -92.895769 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -21.250 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: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -211.252668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.252668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.489894 (E_RNA) where: Base-Base interactions energy: -139.554 where: short stacking energy: -74.276 Base-Backbone interact. energy: -0.267 local terms energy: -71.669374 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -13.150 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -5.032 tors. eta vs tors. theta energy: -14.351 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: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -211.708759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.708759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.988202 (E_RNA) where: Base-Base interactions energy: -125.018 where: short stacking energy: -59.479 Base-Backbone interact. energy: -0.489 local terms energy: -86.481697 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -8.815 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: 85 Temperature: 0.900000 Total energy: -359.373818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.373818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.380274 (E_RNA) where: Base-Base interactions energy: -237.794 where: short stacking energy: -120.793 Base-Backbone interact. energy: -2.224 local terms energy: -119.361533 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -32.699 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: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -368.599263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.599263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.619701 (E_RNA) where: Base-Base interactions energy: -250.377 where: short stacking energy: -122.618 Base-Backbone interact. energy: -0.521 local terms energy: -117.722332 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -34.133 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: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -352.110995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.110995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.217883 (E_RNA) where: Base-Base interactions energy: -234.328 where: short stacking energy: -120.853 Base-Backbone interact. energy: -0.419 local terms energy: -117.470629 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -332.188662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.188662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.297058 (E_RNA) where: Base-Base interactions energy: -223.153 where: short stacking energy: -101.625 Base-Backbone interact. energy: -1.527 local terms energy: -107.617130 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -27.850 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: 85 Temperature: 1.100000 Total energy: -328.808611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.808611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.951050 (E_RNA) where: Base-Base interactions energy: -213.450 where: short stacking energy: -93.332 Base-Backbone interact. energy: 0.701 local terms energy: -116.201950 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -320.695564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.695564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.734858 (E_RNA) where: Base-Base interactions energy: -212.786 where: short stacking energy: -107.772 Base-Backbone interact. energy: -1.505 local terms energy: -106.443484 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -23.993 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: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -304.702516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.702516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.763830 (E_RNA) where: Base-Base interactions energy: -207.284 where: short stacking energy: -97.926 Base-Backbone interact. energy: -1.914 local terms energy: -95.566743 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -22.904 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: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -233.313790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.313790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.313790 (E_RNA) where: Base-Base interactions energy: -150.101 where: short stacking energy: -63.823 Base-Backbone interact. energy: -0.083 local terms energy: -83.129865 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -8.760 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: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -189.476851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.476851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.582654 (E_RNA) where: Base-Base interactions energy: -111.170 where: short stacking energy: -66.044 Base-Backbone interact. energy: 0.501 local terms energy: -78.913963 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -12.655 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: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -207.633658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.633658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.633658 (E_RNA) where: Base-Base interactions energy: -122.253 where: short stacking energy: -59.495 Base-Backbone interact. energy: -0.191 local terms energy: -85.189992 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -9.639 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: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -355.660390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.660390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.660390 (E_RNA) where: Base-Base interactions energy: -236.822 where: short stacking energy: -115.240 Base-Backbone interact. energy: -0.548 local terms energy: -118.290366 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -29.742 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: 86 Temperature: 0.950000 Total energy: -353.147331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.147331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.163122 (E_RNA) where: Base-Base interactions energy: -231.288 where: short stacking energy: -119.052 Base-Backbone interact. energy: -0.918 local terms energy: -120.957191 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -29.490 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: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -342.166932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.166932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.316443 (E_RNA) where: Base-Base interactions energy: -221.732 where: short stacking energy: -108.104 Base-Backbone interact. energy: -1.086 local terms energy: -119.498906 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -26.661 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: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -341.753665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.753665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.964111 (E_RNA) where: Base-Base interactions energy: -220.376 where: short stacking energy: -114.217 Base-Backbone interact. energy: -0.316 local terms energy: -121.272342 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -28.723 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: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -333.887963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.887963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.887963 (E_RNA) where: Base-Base interactions energy: -230.100 where: short stacking energy: -101.554 Base-Backbone interact. energy: -0.618 local terms energy: -103.170675 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -20.365 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: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -324.077772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.077772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.478510 (E_RNA) where: Base-Base interactions energy: -214.875 where: short stacking energy: -104.463 Base-Backbone interact. energy: -1.588 local terms energy: -108.015380 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -28.577 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: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -318.337506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.337506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.582475 (E_RNA) where: Base-Base interactions energy: -212.758 where: short stacking energy: -105.225 Base-Backbone interact. energy: -0.126 local terms energy: -105.698279 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -24.770 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -214.537265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.537265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.588824 (E_RNA) where: Base-Base interactions energy: -129.068 where: short stacking energy: -72.281 Base-Backbone interact. energy: -0.402 local terms energy: -85.118734 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -13.496 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: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -203.131304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.131304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.294407 (E_RNA) where: Base-Base interactions energy: -124.531 where: short stacking energy: -55.740 Base-Backbone interact. energy: -0.893 local terms energy: -77.870482 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -3.510 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: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -214.022960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.022960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.188069 (E_RNA) where: Base-Base interactions energy: -129.947 where: short stacking energy: -71.553 Base-Backbone interact. energy: -0.224 local terms energy: -84.016965 where: bonds (distance) C4'-P energy: -10.070 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -16.597 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -369.853742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.853742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.867500 (E_RNA) where: Base-Base interactions energy: -245.044 where: short stacking energy: -121.325 Base-Backbone interact. energy: -0.216 local terms energy: -124.607643 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -356.935940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.935940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.001533 (E_RNA) where: Base-Base interactions energy: -236.011 where: short stacking energy: -116.244 Base-Backbone interact. energy: -1.451 local terms energy: -119.539293 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -30.623 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: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -349.174363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.174363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.261857 (E_RNA) where: Base-Base interactions energy: -223.772 where: short stacking energy: -107.459 Base-Backbone interact. energy: -0.491 local terms energy: -124.998862 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -30.378 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: 87 Temperature: 1.050000 Total energy: -339.243758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.243758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.269151 (E_RNA) where: Base-Base interactions energy: -216.588 where: short stacking energy: -102.055 Base-Backbone interact. energy: -0.959 local terms energy: -121.722924 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -25.519 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: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -328.598946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.598946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.654169 (E_RNA) where: Base-Base interactions energy: -220.817 where: short stacking energy: -104.998 Base-Backbone interact. energy: -0.987 local terms energy: -106.849813 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -31.596 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: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -327.583027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.583027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.652465 (E_RNA) where: Base-Base interactions energy: -224.774 where: short stacking energy: -116.242 Base-Backbone interact. energy: -0.055 local terms energy: -102.823722 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -26.624 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: 87 Temperature: 1.200000 Total energy: -322.856472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.856472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.942626 (E_RNA) where: Base-Base interactions energy: -216.002 where: short stacking energy: -101.511 Base-Backbone interact. energy: 0.977 local terms energy: -107.917061 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -26.290 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: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -216.873001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.873001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.031029 (E_RNA) where: Base-Base interactions energy: -129.401 where: short stacking energy: -55.928 Base-Backbone interact. energy: 2.103 local terms energy: -89.732843 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -4.534 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -217.554151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.554151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.648786 (E_RNA) where: Base-Base interactions energy: -126.985 where: short stacking energy: -64.545 Base-Backbone interact. energy: -0.184 local terms energy: -90.480529 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -10.436 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -220.644766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.644766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.814482 (E_RNA) where: Base-Base interactions energy: -137.847 where: short stacking energy: -69.715 Base-Backbone interact. energy: -0.868 local terms energy: -82.099757 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -5.926 tors. eta vs tors. theta energy: -12.467 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: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -379.265433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.265433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.313939 (E_RNA) where: Base-Base interactions energy: -253.525 where: short stacking energy: -123.610 Base-Backbone interact. energy: -1.147 local terms energy: -124.641773 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -33.102 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: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -366.614401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.614401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.635452 (E_RNA) where: Base-Base interactions energy: -244.498 where: short stacking energy: -120.483 Base-Backbone interact. energy: -1.670 local terms energy: -120.467061 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -31.661 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: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -344.627256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.627256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.772761 (E_RNA) where: Base-Base interactions energy: -220.750 where: short stacking energy: -102.987 Base-Backbone interact. energy: -0.052 local terms energy: -123.970460 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -30.474 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: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -327.497645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.497645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.552813 (E_RNA) where: Base-Base interactions energy: -213.337 where: short stacking energy: -98.724 Base-Backbone interact. energy: -0.895 local terms energy: -113.320991 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -27.876 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: 88 Temperature: 1.100000 Total energy: -318.653593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.653593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.654599 (E_RNA) where: Base-Base interactions energy: -206.557 where: short stacking energy: -96.520 Base-Backbone interact. energy: -0.562 local terms energy: -111.535600 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -20.359 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: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -319.418232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.418232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.596836 (E_RNA) where: Base-Base interactions energy: -214.906 where: short stacking energy: -108.450 Base-Backbone interact. energy: -0.180 local terms energy: -104.510494 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -315.821015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.821015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.021570 (E_RNA) where: Base-Base interactions energy: -220.323 where: short stacking energy: -107.474 Base-Backbone interact. energy: -0.212 local terms energy: -95.486047 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -32.083 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: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -233.410289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.410289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.482779 (E_RNA) where: Base-Base interactions energy: -142.002 where: short stacking energy: -80.805 Base-Backbone interact. energy: -0.384 local terms energy: -91.096647 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -18.387 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: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -203.136279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.136279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.382236 (E_RNA) where: Base-Base interactions energy: -122.351 where: short stacking energy: -66.026 Base-Backbone interact. energy: -0.165 local terms energy: -80.866404 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -205.961256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.961256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.051711 (E_RNA) where: Base-Base interactions energy: -120.147 where: short stacking energy: -55.103 Base-Backbone interact. energy: -0.517 local terms energy: -85.387201 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -10.908 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: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -370.897278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.897278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.920689 (E_RNA) where: Base-Base interactions energy: -240.141 where: short stacking energy: -124.633 Base-Backbone interact. energy: 0.097 local terms energy: -130.876656 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -33.971 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: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -354.006569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.006569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.030943 (E_RNA) where: Base-Base interactions energy: -235.384 where: short stacking energy: -110.770 Base-Backbone interact. energy: -2.693 local terms energy: -115.953709 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -28.832 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: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -351.116497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.116497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.462187 (E_RNA) where: Base-Base interactions energy: -229.356 where: short stacking energy: -107.519 Base-Backbone interact. energy: -0.783 local terms energy: -121.323412 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -25.188 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: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -327.132290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.132290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.145977 (E_RNA) where: Base-Base interactions energy: -215.330 where: short stacking energy: -93.016 Base-Backbone interact. energy: -0.979 local terms energy: -110.836878 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -25.146 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: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -307.568898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.568898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.041585 (E_RNA) where: Base-Base interactions energy: -199.896 where: short stacking energy: -90.149 Base-Backbone interact. energy: -0.490 local terms energy: -107.655852 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -318.880712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.880712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.992248 (E_RNA) where: Base-Base interactions energy: -219.105 where: short stacking energy: -100.317 Base-Backbone interact. energy: -0.892 local terms energy: -98.995235 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -23.917 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: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -311.157708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.157708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.161645 (E_RNA) where: Base-Base interactions energy: -202.707 where: short stacking energy: -100.089 Base-Backbone interact. energy: 0.439 local terms energy: -108.893644 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -25.012 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: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -213.186535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.186535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.438665 (E_RNA) where: Base-Base interactions energy: -121.208 where: short stacking energy: -75.946 Base-Backbone interact. energy: -0.454 local terms energy: -91.777193 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -17.614 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -211.170076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.170076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.356172 (E_RNA) where: Base-Base interactions energy: -125.832 where: short stacking energy: -75.280 Base-Backbone interact. energy: -0.475 local terms energy: -85.049588 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -18.500 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: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -199.607781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.607781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.140584 (E_RNA) where: Base-Base interactions energy: -122.886 where: short stacking energy: -72.669 Base-Backbone interact. energy: -0.558 local terms energy: -76.697079 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -7.025 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: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -362.088717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.088717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.132671 (E_RNA) where: Base-Base interactions energy: -229.608 where: short stacking energy: -112.908 Base-Backbone interact. energy: -2.413 local terms energy: -130.111926 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -31.619 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: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -370.439947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.439947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.439947 (E_RNA) where: Base-Base interactions energy: -248.025 where: short stacking energy: -122.576 Base-Backbone interact. energy: -0.677 local terms energy: -121.738028 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -34.427 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: 90 Temperature: 1.000000 Total energy: -328.534428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.534428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.608689 (E_RNA) where: Base-Base interactions energy: -220.237 where: short stacking energy: -106.832 Base-Backbone interact. energy: -0.524 local terms energy: -107.846766 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -23.687 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: 90 Temperature: 1.050000 Total energy: -338.995520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.995520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.222144 (E_RNA) where: Base-Base interactions energy: -221.113 where: short stacking energy: -108.275 Base-Backbone interact. energy: -0.451 local terms energy: -117.658483 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -28.556 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: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -324.966362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.966362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.105877 (E_RNA) where: Base-Base interactions energy: -211.334 where: short stacking energy: -107.217 Base-Backbone interact. energy: -0.134 local terms energy: -113.637656 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -32.284 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -298.409352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.409352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.465378 (E_RNA) where: Base-Base interactions energy: -197.634 where: short stacking energy: -92.789 Base-Backbone interact. energy: -0.870 local terms energy: -99.961403 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -23.037 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: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -308.867041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.867041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.368601 (E_RNA) where: Base-Base interactions energy: -203.089 where: short stacking energy: -97.475 Base-Backbone interact. energy: -0.542 local terms energy: -105.737691 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -28.660 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -219.862499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.862499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.936107 (E_RNA) where: Base-Base interactions energy: -122.039 where: short stacking energy: -56.830 Base-Backbone interact. energy: -1.299 local terms energy: -96.597738 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -15.935 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: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -200.484835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.484835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.572367 (E_RNA) where: Base-Base interactions energy: -122.085 where: short stacking energy: -64.397 Base-Backbone interact. energy: -0.245 local terms energy: -78.242342 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -10.739 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: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -193.101057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.101057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.164151 (E_RNA) where: Base-Base interactions energy: -104.538 where: short stacking energy: -53.363 Base-Backbone interact. energy: -0.105 local terms energy: -88.521369 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -13.081 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: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -359.517945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.517945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.560395 (E_RNA) where: Base-Base interactions energy: -236.065 where: short stacking energy: -113.029 Base-Backbone interact. energy: -0.131 local terms energy: -123.364110 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -33.253 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: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -359.112656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.112656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.159274 (E_RNA) where: Base-Base interactions energy: -237.608 where: short stacking energy: -120.573 Base-Backbone interact. energy: -1.114 local terms energy: -120.436954 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -352.165721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.165721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.249355 (E_RNA) where: Base-Base interactions energy: -229.693 where: short stacking energy: -112.993 Base-Backbone interact. energy: -0.109 local terms energy: -122.447052 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -27.669 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: 91 Temperature: 1.050000 Total energy: -340.312708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.312708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.312708 (E_RNA) where: Base-Base interactions energy: -227.861 where: short stacking energy: -102.740 Base-Backbone interact. energy: -1.312 local terms energy: -111.140224 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -23.330 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: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -332.923708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.923708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.210693 (E_RNA) where: Base-Base interactions energy: -227.151 where: short stacking energy: -98.549 Base-Backbone interact. energy: -0.900 local terms energy: -105.159601 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -25.097 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: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -324.421565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.421565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.529269 (E_RNA) where: Base-Base interactions energy: -210.639 where: short stacking energy: -101.949 Base-Backbone interact. energy: -0.053 local terms energy: -113.837809 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -28.770 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: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -299.290758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.290758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.551660 (E_RNA) where: Base-Base interactions energy: -199.612 where: short stacking energy: -95.213 Base-Backbone interact. energy: -0.110 local terms energy: -99.829833 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -17.641 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -209.612833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.612833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.895466 (E_RNA) where: Base-Base interactions energy: -126.799 where: short stacking energy: -74.565 Base-Backbone interact. energy: -0.653 local terms energy: -82.443647 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -13.672 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: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -232.840900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.840900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.202527 (E_RNA) where: Base-Base interactions energy: -120.393 where: short stacking energy: -79.140 Base-Backbone interact. energy: -0.056 local terms energy: -112.753240 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -23.529 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: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -218.392125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.392125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.488379 (E_RNA) where: Base-Base interactions energy: -129.845 where: short stacking energy: -68.306 Base-Backbone interact. energy: -1.615 local terms energy: -87.028349 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -360.614456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.614456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.652609 (E_RNA) where: Base-Base interactions energy: -234.545 where: short stacking energy: -119.852 Base-Backbone interact. energy: -0.991 local terms energy: -125.116386 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -29.465 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: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -367.257268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.257268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.545937 (E_RNA) where: Base-Base interactions energy: -242.481 where: short stacking energy: -112.867 Base-Backbone interact. energy: -0.531 local terms energy: -124.534127 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -33.121 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: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -332.573220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.573220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.628736 (E_RNA) where: Base-Base interactions energy: -213.707 where: short stacking energy: -97.325 Base-Backbone interact. energy: -0.969 local terms energy: -117.952845 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -22.833 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: 92 Temperature: 1.050000 Total energy: -352.439244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.439244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.605448 (E_RNA) where: Base-Base interactions energy: -233.189 where: short stacking energy: -109.354 Base-Backbone interact. energy: -0.654 local terms energy: -118.761996 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -32.191 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: 92 Temperature: 1.100000 Total energy: -321.514822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.514822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.592732 (E_RNA) where: Base-Base interactions energy: -214.887 where: short stacking energy: -113.891 Base-Backbone interact. energy: -0.209 local terms energy: -106.496071 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -25.462 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: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -355.900547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.900547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.921484 (E_RNA) where: Base-Base interactions energy: -242.661 where: short stacking energy: -106.629 Base-Backbone interact. energy: -0.692 local terms energy: -112.569347 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -27.863 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: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -303.307319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.307319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.485200 (E_RNA) where: Base-Base interactions energy: -202.817 where: short stacking energy: -97.890 Base-Backbone interact. energy: -0.690 local terms energy: -99.977884 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -25.921 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: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -216.964677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.964677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.044480 (E_RNA) where: Base-Base interactions energy: -128.846 where: short stacking energy: -67.037 Base-Backbone interact. energy: -1.646 local terms energy: -86.552042 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -6.822 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: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -227.533772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.533772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.077830 (E_RNA) where: Base-Base interactions energy: -142.581 where: short stacking energy: -84.163 Base-Backbone interact. energy: 0.523 local terms energy: -86.019566 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -14.281 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: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -197.626127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.626127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.682225 (E_RNA) where: Base-Base interactions energy: -114.531 where: short stacking energy: -63.411 Base-Backbone interact. energy: 1.463 local terms energy: -84.614256 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -11.044 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: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -360.386717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.386717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.446989 (E_RNA) where: Base-Base interactions energy: -237.365 where: short stacking energy: -123.429 Base-Backbone interact. energy: 0.039 local terms energy: -123.121285 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -26.966 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: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -370.684589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.684589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.688608 (E_RNA) where: Base-Base interactions energy: -244.495 where: short stacking energy: -122.487 Base-Backbone interact. energy: -0.113 local terms energy: -126.080447 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -35.507 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: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -338.064196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.064196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.185524 (E_RNA) where: Base-Base interactions energy: -217.045 where: short stacking energy: -107.050 Base-Backbone interact. energy: -0.620 local terms energy: -120.520101 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -334.117866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.117866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.423229 (E_RNA) where: Base-Base interactions energy: -222.620 where: short stacking energy: -112.085 Base-Backbone interact. energy: -0.185 local terms energy: -111.617870 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -25.304 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: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -330.866352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.866352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.075089 (E_RNA) where: Base-Base interactions energy: -217.886 where: short stacking energy: -109.468 Base-Backbone interact. energy: 0.296 local terms energy: -113.485337 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -318.251962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.251962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.508085 (E_RNA) where: Base-Base interactions energy: -211.223 where: short stacking energy: -105.016 Base-Backbone interact. energy: -0.327 local terms energy: -106.958222 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -23.538 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: 93 Temperature: 1.200000 Total energy: -329.829890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.829890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.074103 (E_RNA) where: Base-Base interactions energy: -230.592 where: short stacking energy: -107.349 Base-Backbone interact. energy: -0.130 local terms energy: -99.352476 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -238.440954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.440954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.513672 (E_RNA) where: Base-Base interactions energy: -139.301 where: short stacking energy: -69.207 Base-Backbone interact. energy: 0.020 local terms energy: -99.232351 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -16.864 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: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -224.342057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.342057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.460827 (E_RNA) where: Base-Base interactions energy: -120.891 where: short stacking energy: -64.035 Base-Backbone interact. energy: -1.441 local terms energy: -102.128352 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -11.688 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: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -202.900253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.900253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.117449 (E_RNA) where: Base-Base interactions energy: -136.002 where: short stacking energy: -76.077 Base-Backbone interact. energy: -1.004 local terms energy: -66.112406 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -0.191 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -15.181 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: 94 Temperature: 0.900000 Total energy: -363.825174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.825174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.825174 (E_RNA) where: Base-Base interactions energy: -236.470 where: short stacking energy: -111.675 Base-Backbone interact. energy: -0.900 local terms energy: -126.455086 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -32.694 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: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -363.244018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.244018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.316208 (E_RNA) where: Base-Base interactions energy: -244.597 where: short stacking energy: -131.943 Base-Backbone interact. energy: -0.315 local terms energy: -118.403682 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -27.851 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: 94 Temperature: 1.000000 Total energy: -343.311954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.311954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.455061 (E_RNA) where: Base-Base interactions energy: -229.225 where: short stacking energy: -107.014 Base-Backbone interact. energy: -0.124 local terms energy: -114.105528 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -26.636 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -333.127644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.127644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.195046 (E_RNA) where: Base-Base interactions energy: -214.201 where: short stacking energy: -105.202 Base-Backbone interact. energy: 1.726 local terms energy: -120.719890 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -25.553 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: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -335.694964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.694964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.764629 (E_RNA) where: Base-Base interactions energy: -227.067 where: short stacking energy: -114.002 Base-Backbone interact. energy: -0.164 local terms energy: -108.534474 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -31.757 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: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -323.885562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.885562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.143871 (E_RNA) where: Base-Base interactions energy: -227.897 where: short stacking energy: -117.379 Base-Backbone interact. energy: -0.983 local terms energy: -95.263805 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -296.748117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.748117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.038914 (E_RNA) where: Base-Base interactions energy: -203.829 where: short stacking energy: -94.729 Base-Backbone interact. energy: -0.084 local terms energy: -93.126295 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -17.489 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: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -222.128456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.128456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.132491 (E_RNA) where: Base-Base interactions energy: -129.556 where: short stacking energy: -57.804 Base-Backbone interact. energy: -0.586 local terms energy: -91.990540 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -15.799 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: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -205.722893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.722893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.818325 (E_RNA) where: Base-Base interactions energy: -114.584 where: short stacking energy: -69.557 Base-Backbone interact. energy: -0.044 local terms energy: -91.189556 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -17.463 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -198.014522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.014522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.278295 (E_RNA) where: Base-Base interactions energy: -112.228 where: short stacking energy: -67.083 Base-Backbone interact. energy: -0.255 local terms energy: -85.795563 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -9.074 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: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -352.457237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.457237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.457237 (E_RNA) where: Base-Base interactions energy: -245.903 where: short stacking energy: -111.707 Base-Backbone interact. energy: 0.526 local terms energy: -107.080562 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -25.123 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: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -349.796035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.796035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.833510 (E_RNA) where: Base-Base interactions energy: -236.928 where: short stacking energy: -110.770 Base-Backbone interact. energy: -0.139 local terms energy: -112.766668 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -342.072212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.072212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.156107 (E_RNA) where: Base-Base interactions energy: -228.155 where: short stacking energy: -109.439 Base-Backbone interact. energy: -2.406 local terms energy: -111.595114 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -26.497 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: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -328.779479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.779479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.089874 (E_RNA) where: Base-Base interactions energy: -225.747 where: short stacking energy: -114.304 Base-Backbone interact. energy: -0.338 local terms energy: -103.004317 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -24.373 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: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -333.894773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.894773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.945658 (E_RNA) where: Base-Base interactions energy: -217.670 where: short stacking energy: -107.062 Base-Backbone interact. energy: -0.804 local terms energy: -115.471544 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -28.821 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: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -315.248772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.248772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.433350 (E_RNA) where: Base-Base interactions energy: -200.861 where: short stacking energy: -103.542 Base-Backbone interact. energy: 0.236 local terms energy: -114.808317 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -24.569 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: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -312.252897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.252897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.340634 (E_RNA) where: Base-Base interactions energy: -209.246 where: short stacking energy: -92.744 Base-Backbone interact. energy: -1.639 local terms energy: -101.455284 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -27.076 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: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -233.304187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.304187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.330893 (E_RNA) where: Base-Base interactions energy: -136.472 where: short stacking energy: -63.816 Base-Backbone interact. energy: -0.212 local terms energy: -96.646184 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -14.063 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: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -219.238624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.238624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.446834 (E_RNA) where: Base-Base interactions energy: -131.861 where: short stacking energy: -72.156 Base-Backbone interact. energy: 0.405 local terms energy: -87.991272 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -13.108 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: 95 Temperature: 1.350000 Total energy: -185.339038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.339038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.354861 (E_RNA) where: Base-Base interactions energy: -110.140 where: short stacking energy: -57.594 Base-Backbone interact. energy: -0.911 local terms energy: -74.303818 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -9.089 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: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -358.422005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.422005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.422005 (E_RNA) where: Base-Base interactions energy: -244.591 where: short stacking energy: -125.706 Base-Backbone interact. energy: 0.333 local terms energy: -114.163847 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -27.698 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: 96 Temperature: 0.950000 Total energy: -365.403111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.403111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.525472 (E_RNA) where: Base-Base interactions energy: -243.930 where: short stacking energy: -112.138 Base-Backbone interact. energy: -0.073 local terms energy: -121.522037 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -29.527 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: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -342.951169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.951169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.117645 (E_RNA) where: Base-Base interactions energy: -224.022 where: short stacking energy: -111.693 Base-Backbone interact. energy: -0.799 local terms energy: -118.296827 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -29.932 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -343.152796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.152796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.173471 (E_RNA) where: Base-Base interactions energy: -219.364 where: short stacking energy: -109.193 Base-Backbone interact. energy: -0.341 local terms energy: -123.468839 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -29.720 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: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -331.827997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.827997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.920778 (E_RNA) where: Base-Base interactions energy: -214.512 where: short stacking energy: -96.004 Base-Backbone interact. energy: -1.175 local terms energy: -116.234277 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -27.488 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: 96 Temperature: 1.150000 Total energy: -324.936086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.936086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.964138 (E_RNA) where: Base-Base interactions energy: -217.960 where: short stacking energy: -109.540 Base-Backbone interact. energy: 0.756 local terms energy: -107.760538 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -24.807 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: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -315.276620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.276620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.858823 (E_RNA) where: Base-Base interactions energy: -203.217 where: short stacking energy: -96.774 Base-Backbone interact. energy: -1.675 local terms energy: -110.966364 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -23.350 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -233.944543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.944543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.565151 (E_RNA) where: Base-Base interactions energy: -137.958 where: short stacking energy: -77.784 Base-Backbone interact. energy: -0.847 local terms energy: -95.759758 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -214.841684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.841684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.009412 (E_RNA) where: Base-Base interactions energy: -131.664 where: short stacking energy: -69.820 Base-Backbone interact. energy: -0.406 local terms energy: -82.939907 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -10.440 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: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -189.647137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.647137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.735047 (E_RNA) where: Base-Base interactions energy: -112.827 where: short stacking energy: -60.808 Base-Backbone interact. energy: 0.301 local terms energy: -77.208756 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -7.264 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: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -370.517683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.517683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.560027 (E_RNA) where: Base-Base interactions energy: -248.288 where: short stacking energy: -124.851 Base-Backbone interact. energy: -0.589 local terms energy: -121.682534 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -34.307 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: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -346.361632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.361632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.455274 (E_RNA) where: Base-Base interactions energy: -234.548 where: short stacking energy: -124.343 Base-Backbone interact. energy: -0.668 local terms energy: -111.239297 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -27.952 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: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -343.281424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.281424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.292798 (E_RNA) where: Base-Base interactions energy: -229.751 where: short stacking energy: -114.072 Base-Backbone interact. energy: -2.257 local terms energy: -111.284752 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -31.141 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: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -341.037531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.037531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.184856 (E_RNA) where: Base-Base interactions energy: -223.125 where: short stacking energy: -108.065 Base-Backbone interact. energy: -0.498 local terms energy: -117.561049 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -29.213 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -326.793438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.793438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.793438 (E_RNA) where: Base-Base interactions energy: -218.684 where: short stacking energy: -110.425 Base-Backbone interact. energy: -0.187 local terms energy: -107.921564 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -26.254 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: 97 Temperature: 1.150000 Total energy: -315.377556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.377556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.436120 (E_RNA) where: Base-Base interactions energy: -210.916 where: short stacking energy: -92.000 Base-Backbone interact. energy: -1.770 local terms energy: -102.750542 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -21.780 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: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -318.221404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.221404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.350364 (E_RNA) where: Base-Base interactions energy: -217.474 where: short stacking energy: -108.271 Base-Backbone interact. energy: -0.149 local terms energy: -100.727466 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -293.376553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.376553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.404933 (E_RNA) where: Base-Base interactions energy: -199.363 where: short stacking energy: -88.635 Base-Backbone interact. energy: -1.957 local terms energy: -92.084766 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -19.586 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: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -226.708535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.708535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.933359 (E_RNA) where: Base-Base interactions energy: -142.859 where: short stacking energy: -78.118 Base-Backbone interact. energy: 1.378 local terms energy: -85.452651 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -13.874 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: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -202.782734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.782734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.850733 (E_RNA) where: Base-Base interactions energy: -125.290 where: short stacking energy: -76.035 Base-Backbone interact. energy: -0.319 local terms energy: -77.241520 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -13.626 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -360.035382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.035382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.059969 (E_RNA) where: Base-Base interactions energy: -236.452 where: short stacking energy: -123.326 Base-Backbone interact. energy: -0.424 local terms energy: -123.184304 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -29.420 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -356.984530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.984530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.029927 (E_RNA) where: Base-Base interactions energy: -233.263 where: short stacking energy: -114.631 Base-Backbone interact. energy: -0.611 local terms energy: -123.155849 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -28.542 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: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -343.289932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.289932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.344784 (E_RNA) where: Base-Base interactions energy: -219.730 where: short stacking energy: -100.101 Base-Backbone interact. energy: -0.818 local terms energy: -122.796510 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -27.506 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: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -339.937251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.937251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.945422 (E_RNA) where: Base-Base interactions energy: -225.662 where: short stacking energy: -106.012 Base-Backbone interact. energy: -0.331 local terms energy: -113.952980 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -27.361 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: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -330.089510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.089510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.180488 (E_RNA) where: Base-Base interactions energy: -223.465 where: short stacking energy: -108.276 Base-Backbone interact. energy: -0.397 local terms energy: -106.318383 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -25.067 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: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -314.277594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.277594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.282274 (E_RNA) where: Base-Base interactions energy: -226.171 where: short stacking energy: -103.997 Base-Backbone interact. energy: -0.052 local terms energy: -88.059516 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -23.082 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -314.136526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.136526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.238219 (E_RNA) where: Base-Base interactions energy: -204.148 where: short stacking energy: -92.743 Base-Backbone interact. energy: -1.160 local terms energy: -108.929911 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -24.640 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: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -305.323004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.323004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.516122 (E_RNA) where: Base-Base interactions energy: -199.081 where: short stacking energy: -94.428 Base-Backbone interact. energy: -1.197 local terms energy: -105.238342 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -205.561835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.561835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.631044 (E_RNA) where: Base-Base interactions energy: -132.305 where: short stacking energy: -66.498 Base-Backbone interact. energy: 1.118 local terms energy: -74.444813 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -12.040 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -18.785 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: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -206.780532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.780532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.891065 (E_RNA) where: Base-Base interactions energy: -132.931 where: short stacking energy: -81.075 Base-Backbone interact. energy: -0.426 local terms energy: -73.534528 where: bonds (distance) C4'-P energy: -9.771 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -14.019 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: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -359.240035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.240035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.240035 (E_RNA) where: Base-Base interactions energy: -232.726 where: short stacking energy: -116.234 Base-Backbone interact. energy: -0.900 local terms energy: -125.614319 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -30.337 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: 99 Temperature: 0.950000 Total energy: -352.575661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.575661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.659724 (E_RNA) where: Base-Base interactions energy: -235.355 where: short stacking energy: -118.493 Base-Backbone interact. energy: -1.827 local terms energy: -115.477492 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -29.993 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: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -349.680315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.680315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.773162 (E_RNA) where: Base-Base interactions energy: -229.630 where: short stacking energy: -110.779 Base-Backbone interact. energy: -0.123 local terms energy: -120.019750 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -27.200 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: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -336.201811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.201811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.209862 (E_RNA) where: Base-Base interactions energy: -228.597 where: short stacking energy: -121.881 Base-Backbone interact. energy: -0.523 local terms energy: -107.090161 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -12.171 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -28.617 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: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -330.899285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.899285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.918159 (E_RNA) where: Base-Base interactions energy: -213.347 where: short stacking energy: -102.258 Base-Backbone interact. energy: -0.408 local terms energy: -117.163065 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -27.651 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: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -312.082536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.082536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.502276 (E_RNA) where: Base-Base interactions energy: -211.511 where: short stacking energy: -96.272 Base-Backbone interact. energy: -0.081 local terms energy: -100.910755 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -26.056 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: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -293.365543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.365543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.415408 (E_RNA) where: Base-Base interactions energy: -201.624 where: short stacking energy: -98.359 Base-Backbone interact. energy: 1.833 local terms energy: -93.624831 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -20.673 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: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -303.972947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.972947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.327965 (E_RNA) where: Base-Base interactions energy: -199.060 where: short stacking energy: -100.182 Base-Backbone interact. energy: -0.587 local terms energy: -104.681896 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -27.702 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: 99 Temperature: 1.300000 Total energy: -213.937907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.937907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.125858 (E_RNA) where: Base-Base interactions energy: -121.254 where: short stacking energy: -62.863 Base-Backbone interact. energy: -0.760 local terms energy: -92.112067 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -13.805 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -205.366060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.366060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.509306 (E_RNA) where: Base-Base interactions energy: -122.937 where: short stacking energy: -68.635 Base-Backbone interact. energy: -1.772 local terms energy: -80.800022 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -13.483 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: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -368.114624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.114624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.134968 (E_RNA) where: Base-Base interactions energy: -245.004 where: short stacking energy: -121.411 Base-Backbone interact. energy: -2.083 local terms energy: -121.047718 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -35.383 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: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -362.394282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.394282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.421283 (E_RNA) where: Base-Base interactions energy: -240.831 where: short stacking energy: -117.691 Base-Backbone interact. energy: -0.653 local terms energy: -120.937320 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -32.900 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -345.105114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.105114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.135684 (E_RNA) where: Base-Base interactions energy: -229.668 where: short stacking energy: -117.534 Base-Backbone interact. energy: -0.388 local terms energy: -115.080179 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -26.865 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: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -330.298063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.298063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.527555 (E_RNA) where: Base-Base interactions energy: -227.428 where: short stacking energy: -119.556 Base-Backbone interact. energy: -0.175 local terms energy: -102.924844 where: bonds (distance) C4'-P energy: -11.054 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -27.827 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: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -334.901570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.901570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.005451 (E_RNA) where: Base-Base interactions energy: -221.954 where: short stacking energy: -107.016 Base-Backbone interact. energy: -0.291 local terms energy: -112.760074 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -26.213 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: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -320.957533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.957533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.163970 (E_RNA) where: Base-Base interactions energy: -213.764 where: short stacking energy: -104.806 Base-Backbone interact. energy: -0.246 local terms energy: -107.153938 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -295.424532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.424532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.607364 (E_RNA) where: Base-Base interactions energy: -190.794 where: short stacking energy: -93.906 Base-Backbone interact. energy: -0.063 local terms energy: -104.750192 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -20.846 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -278.446275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.446275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.614950 (E_RNA) where: Base-Base interactions energy: -185.544 where: short stacking energy: -84.188 Base-Backbone interact. energy: -0.042 local terms energy: -93.029457 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -19.577 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: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -214.145864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.145864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.251215 (E_RNA) where: Base-Base interactions energy: -125.935 where: short stacking energy: -74.369 Base-Backbone interact. energy: -0.911 local terms energy: -87.405052 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -14.608 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: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -178.863380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.863380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.987131 (E_RNA) where: Base-Base interactions energy: -99.462 where: short stacking energy: -50.940 Base-Backbone interact. energy: -0.217 local terms energy: -79.307768 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -3.584 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -369.838629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.838629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.916569 (E_RNA) where: Base-Base interactions energy: -250.516 where: short stacking energy: -117.059 Base-Backbone interact. energy: -0.737 local terms energy: -118.663966 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -30.376 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: 101 Temperature: 0.950000 Total energy: -354.799719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.799719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.851197 (E_RNA) where: Base-Base interactions energy: -232.491 where: short stacking energy: -116.682 Base-Backbone interact. energy: -0.569 local terms energy: -121.791858 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -31.558 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -343.951834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.951834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.016489 (E_RNA) where: Base-Base interactions energy: -221.633 where: short stacking energy: -112.448 Base-Backbone interact. energy: -0.283 local terms energy: -122.099737 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -29.234 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: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -340.536599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.536599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.582096 (E_RNA) where: Base-Base interactions energy: -223.124 where: short stacking energy: -114.125 Base-Backbone interact. energy: 0.360 local terms energy: -117.818310 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -26.945 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: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -321.001611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.001611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.054510 (E_RNA) where: Base-Base interactions energy: -213.779 where: short stacking energy: -98.754 Base-Backbone interact. energy: -0.656 local terms energy: -106.618945 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -24.338 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: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -307.765284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.765284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.842614 (E_RNA) where: Base-Base interactions energy: -200.184 where: short stacking energy: -94.146 Base-Backbone interact. energy: -0.449 local terms energy: -107.209423 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -23.732 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: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -308.396161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.396161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.679096 (E_RNA) where: Base-Base interactions energy: -204.954 where: short stacking energy: -101.718 Base-Backbone interact. energy: -0.175 local terms energy: -103.550161 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -26.328 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -239.334643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.334643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.334643 (E_RNA) where: Base-Base interactions energy: -142.746 where: short stacking energy: -78.882 Base-Backbone interact. energy: -0.444 local terms energy: -96.144825 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -16.921 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: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -291.239106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.239106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.493079 (E_RNA) where: Base-Base interactions energy: -194.483 where: short stacking energy: -99.751 Base-Backbone interact. energy: -0.747 local terms energy: -96.263315 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -23.065 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: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -206.400037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.400037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.685636 (E_RNA) where: Base-Base interactions energy: -119.480 where: short stacking energy: -72.919 Base-Backbone interact. energy: -0.866 local terms energy: -86.339621 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -20.878 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: 102 Temperature: 0.900000 Total energy: -362.182214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.182214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.226838 (E_RNA) where: Base-Base interactions energy: -247.055 where: short stacking energy: -123.283 Base-Backbone interact. energy: -1.383 local terms energy: -113.788651 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -29.369 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -359.466994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.466994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.641113 (E_RNA) where: Base-Base interactions energy: -234.650 where: short stacking energy: -117.676 Base-Backbone interact. energy: -1.308 local terms energy: -123.683206 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -32.572 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -363.263367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.263367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.611149 (E_RNA) where: Base-Base interactions energy: -241.900 where: short stacking energy: -121.811 Base-Backbone interact. energy: -0.111 local terms energy: -121.600031 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -30.149 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: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -335.965671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.965671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.288589 (E_RNA) where: Base-Base interactions energy: -218.234 where: short stacking energy: -114.010 Base-Backbone interact. energy: -0.222 local terms energy: -117.832466 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -30.585 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: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -318.673241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.673241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.698135 (E_RNA) where: Base-Base interactions energy: -218.018 where: short stacking energy: -93.935 Base-Backbone interact. energy: 0.605 local terms energy: -101.285721 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -20.081 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: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -319.969081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.969081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.160294 (E_RNA) where: Base-Base interactions energy: -210.513 where: short stacking energy: -107.996 Base-Backbone interact. energy: -0.493 local terms energy: -109.154100 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -306.406716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.406716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.568742 (E_RNA) where: Base-Base interactions energy: -201.087 where: short stacking energy: -101.544 Base-Backbone interact. energy: -1.137 local terms energy: -104.344670 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -20.480 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: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -218.926259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.926259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.926259 (E_RNA) where: Base-Base interactions energy: -127.625 where: short stacking energy: -71.244 Base-Backbone interact. energy: -0.916 local terms energy: -90.385459 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -13.415 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: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -218.592612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.592612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.269723 (E_RNA) where: Base-Base interactions energy: -138.812 where: short stacking energy: -67.225 Base-Backbone interact. energy: -0.387 local terms energy: -80.070678 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -5.223 tors. eta vs tors. theta energy: -13.980 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: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -197.803806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.803806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.803806 (E_RNA) where: Base-Base interactions energy: -114.974 where: short stacking energy: -63.376 Base-Backbone interact. energy: -0.227 local terms energy: -82.602211 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -11.029 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: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -370.516904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.516904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.661329 (E_RNA) where: Base-Base interactions energy: -242.910 where: short stacking energy: -126.240 Base-Backbone interact. energy: -1.182 local terms energy: -126.569683 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -362.387636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.387636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.495368 (E_RNA) where: Base-Base interactions energy: -231.656 where: short stacking energy: -120.603 Base-Backbone interact. energy: -0.814 local terms energy: -130.026099 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -31.122 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: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -347.156223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.156223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.209197 (E_RNA) where: Base-Base interactions energy: -228.735 where: short stacking energy: -112.739 Base-Backbone interact. energy: -1.184 local terms energy: -117.289735 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -31.132 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: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -340.113982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.113982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.121599 (E_RNA) where: Base-Base interactions energy: -211.509 where: short stacking energy: -103.437 Base-Backbone interact. energy: -0.535 local terms energy: -128.077294 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -30.711 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: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -319.334919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.334919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.506551 (E_RNA) where: Base-Base interactions energy: -219.980 where: short stacking energy: -96.984 Base-Backbone interact. energy: 0.467 local terms energy: -99.994417 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -16.774 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: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -303.869708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.869708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.052975 (E_RNA) where: Base-Base interactions energy: -207.587 where: short stacking energy: -92.335 Base-Backbone interact. energy: -0.995 local terms energy: -95.471144 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -23.868 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: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -308.092549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.092549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.494451 (E_RNA) where: Base-Base interactions energy: -204.401 where: short stacking energy: -95.349 Base-Backbone interact. energy: -0.480 local terms energy: -103.614188 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -23.758 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: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -206.533549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.533549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.905830 (E_RNA) where: Base-Base interactions energy: -114.261 where: short stacking energy: -60.468 Base-Backbone interact. energy: -0.560 local terms energy: -92.084837 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -10.321 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -208.452810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.452810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.505234 (E_RNA) where: Base-Base interactions energy: -125.453 where: short stacking energy: -70.220 Base-Backbone interact. energy: -0.264 local terms energy: -82.787819 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -9.690 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: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -208.159141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.159141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.307370 (E_RNA) where: Base-Base interactions energy: -119.333 where: short stacking energy: -67.751 Base-Backbone interact. energy: -0.754 local terms energy: -88.220606 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -17.064 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: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -364.908598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.908598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.942404 (E_RNA) where: Base-Base interactions energy: -232.738 where: short stacking energy: -115.410 Base-Backbone interact. energy: -0.741 local terms energy: -131.463383 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -32.583 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -356.408990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.408990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.480275 (E_RNA) where: Base-Base interactions energy: -232.442 where: short stacking energy: -112.897 Base-Backbone interact. energy: -0.305 local terms energy: -123.732992 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -29.913 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: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -354.062612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.062612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.062612 (E_RNA) where: Base-Base interactions energy: -230.896 where: short stacking energy: -108.741 Base-Backbone interact. energy: -0.862 local terms energy: -122.304313 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -30.715 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: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -322.373352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.373352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.410244 (E_RNA) where: Base-Base interactions energy: -215.602 where: short stacking energy: -101.339 Base-Backbone interact. energy: 0.087 local terms energy: -106.894792 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -22.904 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: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -325.981404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.981404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.229589 (E_RNA) where: Base-Base interactions energy: -221.309 where: short stacking energy: -108.402 Base-Backbone interact. energy: -0.121 local terms energy: -104.798634 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -25.463 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -305.677095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.677095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.806541 (E_RNA) where: Base-Base interactions energy: -202.166 where: short stacking energy: -90.810 Base-Backbone interact. energy: -1.924 local terms energy: -101.716181 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -22.010 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -290.210701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.210701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.210701 (E_RNA) where: Base-Base interactions energy: -190.699 where: short stacking energy: -78.855 Base-Backbone interact. energy: -0.341 local terms energy: -99.170101 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -17.866 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: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -219.494251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.494251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.494251 (E_RNA) where: Base-Base interactions energy: -130.603 where: short stacking energy: -75.216 Base-Backbone interact. energy: 2.111 local terms energy: -91.002014 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -14.549 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: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -225.528302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.528302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.668545 (E_RNA) where: Base-Base interactions energy: -128.787 where: short stacking energy: -66.311 Base-Backbone interact. energy: 0.526 local terms energy: -97.407887 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -18.352 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: 104 Temperature: 1.350000 Total energy: -210.180976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.180976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.189611 (E_RNA) where: Base-Base interactions energy: -122.488 where: short stacking energy: -64.216 Base-Backbone interact. energy: -0.253 local terms energy: -87.449010 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -11.289 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: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -369.408555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.408555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.425721 (E_RNA) where: Base-Base interactions energy: -242.673 where: short stacking energy: -125.579 Base-Backbone interact. energy: -0.195 local terms energy: -126.558218 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -31.329 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: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -351.728129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.728129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.728129 (E_RNA) where: Base-Base interactions energy: -234.815 where: short stacking energy: -108.493 Base-Backbone interact. energy: -0.903 local terms energy: -116.009905 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -26.012 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: 105 Temperature: 1.000000 Total energy: -348.606222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.606222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.632880 (E_RNA) where: Base-Base interactions energy: -235.560 where: short stacking energy: -102.245 Base-Backbone interact. energy: -1.038 local terms energy: -112.034735 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -28.426 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: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -336.791129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.791129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.830198 (E_RNA) where: Base-Base interactions energy: -226.173 where: short stacking energy: -105.668 Base-Backbone interact. energy: -0.021 local terms energy: -110.636181 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -27.037 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: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -309.161958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.161958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.272029 (E_RNA) where: Base-Base interactions energy: -205.762 where: short stacking energy: -95.050 Base-Backbone interact. energy: -1.087 local terms energy: -102.422519 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -18.455 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -314.348302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.348302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.464455 (E_RNA) where: Base-Base interactions energy: -215.409 where: short stacking energy: -96.743 Base-Backbone interact. energy: -1.031 local terms energy: -98.023944 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -22.340 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: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -298.431813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.431813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.492559 (E_RNA) where: Base-Base interactions energy: -206.653 where: short stacking energy: -88.664 Base-Backbone interact. energy: -0.422 local terms energy: -91.416919 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -17.224 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: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -234.611620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.611620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.707940 (E_RNA) where: Base-Base interactions energy: -144.571 where: short stacking energy: -71.091 Base-Backbone interact. energy: -1.401 local terms energy: -88.735920 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -12.977 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: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -236.460602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.460602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.568118 (E_RNA) where: Base-Base interactions energy: -133.806 where: short stacking energy: -81.247 Base-Backbone interact. energy: -0.108 local terms energy: -102.654337 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -19.003 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: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -223.101212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.101212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.359264 (E_RNA) where: Base-Base interactions energy: -136.325 where: short stacking energy: -71.351 Base-Backbone interact. energy: -1.347 local terms energy: -85.687639 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -14.837 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: 106 Temperature: 0.900000 Total energy: -364.641717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.641717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.709415 (E_RNA) where: Base-Base interactions energy: -234.214 where: short stacking energy: -116.943 Base-Backbone interact. energy: -1.580 local terms energy: -128.915595 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -32.065 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: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -356.839324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.839324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.217111 (E_RNA) where: Base-Base interactions energy: -242.193 where: short stacking energy: -109.107 Base-Backbone interact. energy: 0.784 local terms energy: -115.808141 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -26.198 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -345.849978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.849978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.970020 (E_RNA) where: Base-Base interactions energy: -225.449 where: short stacking energy: -116.873 Base-Backbone interact. energy: -1.500 local terms energy: -119.020378 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -26.810 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -342.351189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.351189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.697826 (E_RNA) where: Base-Base interactions energy: -225.930 where: short stacking energy: -107.465 Base-Backbone interact. energy: -0.287 local terms energy: -116.481136 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -326.202304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.202304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.233078 (E_RNA) where: Base-Base interactions energy: -210.778 where: short stacking energy: -104.954 Base-Backbone interact. energy: -0.522 local terms energy: -114.932898 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -26.709 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: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -331.849631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.849631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.063940 (E_RNA) where: Base-Base interactions energy: -223.381 where: short stacking energy: -101.139 Base-Backbone interact. energy: -0.706 local terms energy: -107.976282 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -25.701 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: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -333.075222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.075222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.150906 (E_RNA) where: Base-Base interactions energy: -218.796 where: short stacking energy: -101.189 Base-Backbone interact. energy: 0.319 local terms energy: -114.674187 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -24.275 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: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -225.612598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.612598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.005035 (E_RNA) where: Base-Base interactions energy: -126.300 where: short stacking energy: -71.318 Base-Backbone interact. energy: -0.268 local terms energy: -99.436765 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -18.966 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -210.432828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.432828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.961836 (E_RNA) where: Base-Base interactions energy: -117.014 where: short stacking energy: -67.231 Base-Backbone interact. energy: -0.363 local terms energy: -93.584583 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -20.046 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -194.539163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.539163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.158963 (E_RNA) where: Base-Base interactions energy: -110.064 where: short stacking energy: -60.465 Base-Backbone interact. energy: 3.013 local terms energy: -88.108406 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -10.846 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: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -366.929854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.929854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.948868 (E_RNA) where: Base-Base interactions energy: -242.602 where: short stacking energy: -122.235 Base-Backbone interact. energy: -1.046 local terms energy: -123.301144 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -30.933 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: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -347.000934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.000934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.002430 (E_RNA) where: Base-Base interactions energy: -243.361 where: short stacking energy: -107.538 Base-Backbone interact. energy: 0.956 local terms energy: -104.597526 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -23.326 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -359.653639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.653639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.692526 (E_RNA) where: Base-Base interactions energy: -237.115 where: short stacking energy: -118.728 Base-Backbone interact. energy: -0.107 local terms energy: -122.470376 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -28.748 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: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -333.128073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.128073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.592472 (E_RNA) where: Base-Base interactions energy: -222.462 where: short stacking energy: -113.550 Base-Backbone interact. energy: -0.175 local terms energy: -110.955813 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -28.573 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: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -314.109495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.109495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.269845 (E_RNA) where: Base-Base interactions energy: -205.349 where: short stacking energy: -98.249 Base-Backbone interact. energy: 3.286 local terms energy: -112.207230 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -27.164 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -321.966238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.966238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.980726 (E_RNA) where: Base-Base interactions energy: -218.700 where: short stacking energy: -103.586 Base-Backbone interact. energy: -0.387 local terms energy: -102.894219 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -24.403 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: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -318.994091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.994091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.071988 (E_RNA) where: Base-Base interactions energy: -212.285 where: short stacking energy: -102.621 Base-Backbone interact. energy: 0.433 local terms energy: -107.219267 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -28.451 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: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -208.215980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.215980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.399806 (E_RNA) where: Base-Base interactions energy: -117.633 where: short stacking energy: -59.498 Base-Backbone interact. energy: 0.316 local terms energy: -91.082427 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -14.889 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -217.985678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.985678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.157713 (E_RNA) where: Base-Base interactions energy: -134.859 where: short stacking energy: -64.269 Base-Backbone interact. energy: -0.224 local terms energy: -83.074746 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -9.602 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -206.411285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.411285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.447723 (E_RNA) where: Base-Base interactions energy: -123.952 where: short stacking energy: -64.852 Base-Backbone interact. energy: 1.052 local terms energy: -83.548478 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -13.118 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: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -368.356446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.356446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.417138 (E_RNA) where: Base-Base interactions energy: -244.842 where: short stacking energy: -112.979 Base-Backbone interact. energy: -1.326 local terms energy: -122.248831 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -29.948 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: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -367.121207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.121207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.121207 (E_RNA) where: Base-Base interactions energy: -245.399 where: short stacking energy: -116.362 Base-Backbone interact. energy: -1.860 local terms energy: -119.862422 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -33.124 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: 108 Temperature: 1.000000 Total energy: -356.956973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.956973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.038314 (E_RNA) where: Base-Base interactions energy: -238.423 where: short stacking energy: -121.015 Base-Backbone interact. energy: -0.179 local terms energy: -118.435797 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -31.848 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: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -327.455057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.455057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.578195 (E_RNA) where: Base-Base interactions energy: -209.404 where: short stacking energy: -105.182 Base-Backbone interact. energy: -0.086 local terms energy: -118.089145 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -24.667 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: 108 Temperature: 1.100000 Total energy: -326.501528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.501528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.674507 (E_RNA) where: Base-Base interactions energy: -223.970 where: short stacking energy: -113.397 Base-Backbone interact. energy: -1.486 local terms energy: -101.218630 where: bonds (distance) C4'-P energy: -6.506 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -30.281 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -340.973214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.973214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.286241 (E_RNA) where: Base-Base interactions energy: -227.393 where: short stacking energy: -115.725 Base-Backbone interact. energy: -0.475 local terms energy: -113.418543 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -26.990 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: 108 Temperature: 1.200000 Total energy: -308.655823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.655823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.776549 (E_RNA) where: Base-Base interactions energy: -208.346 where: short stacking energy: -94.567 Base-Backbone interact. energy: -0.164 local terms energy: -100.266426 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -23.495 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: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -208.846402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.846402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.880609 (E_RNA) where: Base-Base interactions energy: -125.316 where: short stacking energy: -76.655 Base-Backbone interact. energy: -0.106 local terms energy: -83.458523 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -15.646 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: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -207.714562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.714562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.788162 (E_RNA) where: Base-Base interactions energy: -126.851 where: short stacking energy: -62.204 Base-Backbone interact. energy: -0.206 local terms energy: -80.731107 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -5.727 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: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -201.033997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.033997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.126257 (E_RNA) where: Base-Base interactions energy: -113.725 where: short stacking energy: -58.395 Base-Backbone interact. energy: 0.219 local terms energy: -87.620057 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -14.051 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: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -367.906031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.906031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.931284 (E_RNA) where: Base-Base interactions energy: -251.112 where: short stacking energy: -111.422 Base-Backbone interact. energy: -2.449 local terms energy: -114.370040 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -28.495 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: 109 Temperature: 0.950000 Total energy: -356.967129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.967129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.968382 (E_RNA) where: Base-Base interactions energy: -238.475 where: short stacking energy: -114.306 Base-Backbone interact. energy: -0.560 local terms energy: -117.933168 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -27.310 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -364.045221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.045221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.102229 (E_RNA) where: Base-Base interactions energy: -249.222 where: short stacking energy: -110.307 Base-Backbone interact. energy: -0.169 local terms energy: -114.711413 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -28.410 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: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -331.941528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.941528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.099146 (E_RNA) where: Base-Base interactions energy: -208.017 where: short stacking energy: -96.307 Base-Backbone interact. energy: -1.239 local terms energy: -122.842747 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -25.340 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: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -326.156238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.156238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.272196 (E_RNA) where: Base-Base interactions energy: -225.448 where: short stacking energy: -112.284 Base-Backbone interact. energy: -1.387 local terms energy: -99.436804 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -25.522 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: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -311.608169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.608169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.626284 (E_RNA) where: Base-Base interactions energy: -207.503 where: short stacking energy: -105.104 Base-Backbone interact. energy: -1.595 local terms energy: -102.528414 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -24.444 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: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -310.731440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.731440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.801238 (E_RNA) where: Base-Base interactions energy: -205.981 where: short stacking energy: -92.402 Base-Backbone interact. energy: -1.982 local terms energy: -102.838855 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -18.433 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: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -231.202190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.202190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.349317 (E_RNA) where: Base-Base interactions energy: -142.614 where: short stacking energy: -75.545 Base-Backbone interact. energy: -1.103 local terms energy: -87.632003 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -4.596 tors. eta vs tors. theta energy: -12.356 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -216.056018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.056018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.139163 (E_RNA) where: Base-Base interactions energy: -145.309 where: short stacking energy: -69.807 Base-Backbone interact. energy: -0.595 local terms energy: -70.234763 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -9.353 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -190.927261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.927261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.414537 (E_RNA) where: Base-Base interactions energy: -114.486 where: short stacking energy: -64.231 Base-Backbone interact. energy: -0.119 local terms energy: -76.808941 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -9.075 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -371.764349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.764349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.800542 (E_RNA) where: Base-Base interactions energy: -242.645 where: short stacking energy: -111.805 Base-Backbone interact. energy: -0.665 local terms energy: -128.490116 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -30.768 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: 110 Temperature: 0.950000 Total energy: -371.053319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.053319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.108642 (E_RNA) where: Base-Base interactions energy: -252.751 where: short stacking energy: -116.813 Base-Backbone interact. energy: -0.484 local terms energy: -117.873878 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -344.354820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.354820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.384184 (E_RNA) where: Base-Base interactions energy: -225.659 where: short stacking energy: -106.675 Base-Backbone interact. energy: -0.146 local terms energy: -118.579110 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -30.293 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: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -349.073398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.073398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.092187 (E_RNA) where: Base-Base interactions energy: -235.175 where: short stacking energy: -107.941 Base-Backbone interact. energy: 0.466 local terms energy: -114.383382 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -313.721430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.721430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.849542 (E_RNA) where: Base-Base interactions energy: -208.060 where: short stacking energy: -87.174 Base-Backbone interact. energy: -0.331 local terms energy: -105.459165 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -22.592 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: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -311.504533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.504533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.643865 (E_RNA) where: Base-Base interactions energy: -209.595 where: short stacking energy: -80.606 Base-Backbone interact. energy: 1.232 local terms energy: -103.281112 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -23.449 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: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -319.866493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.866493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.885155 (E_RNA) where: Base-Base interactions energy: -208.228 where: short stacking energy: -97.009 Base-Backbone interact. energy: -0.414 local terms energy: -111.242923 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -26.501 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: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -239.752118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.752118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.880592 (E_RNA) where: Base-Base interactions energy: -146.233 where: short stacking energy: -86.596 Base-Backbone interact. energy: -1.087 local terms energy: -92.561361 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -19.604 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: 110 Temperature: 1.300000 Total energy: -209.235814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.235814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.280168 (E_RNA) where: Base-Base interactions energy: -126.106 where: short stacking energy: -71.882 Base-Backbone interact. energy: -0.092 local terms energy: -83.082104 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -14.761 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: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -224.223491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.223491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.313494 (E_RNA) where: Base-Base interactions energy: -132.444 where: short stacking energy: -68.100 Base-Backbone interact. energy: -1.135 local terms energy: -90.734420 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -11.368 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: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -362.978065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.978065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.978772 (E_RNA) where: Base-Base interactions energy: -231.593 where: short stacking energy: -119.852 Base-Backbone interact. energy: -0.525 local terms energy: -130.859980 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -36.383 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: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -356.076192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.076192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.142354 (E_RNA) where: Base-Base interactions energy: -239.464 where: short stacking energy: -124.079 Base-Backbone interact. energy: -0.331 local terms energy: -116.346796 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -28.198 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: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -364.674383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.674383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.705868 (E_RNA) where: Base-Base interactions energy: -246.094 where: short stacking energy: -110.924 Base-Backbone interact. energy: -1.351 local terms energy: -117.260922 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -29.082 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: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -354.433075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.433075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.469711 (E_RNA) where: Base-Base interactions energy: -234.562 where: short stacking energy: -111.183 Base-Backbone interact. energy: -1.110 local terms energy: -118.797660 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -29.301 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: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -325.445575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.445575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.521829 (E_RNA) where: Base-Base interactions energy: -212.199 where: short stacking energy: -106.269 Base-Backbone interact. energy: -0.888 local terms energy: -112.435040 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -25.908 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: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -314.916412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.916412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.941465 (E_RNA) where: Base-Base interactions energy: -217.641 where: short stacking energy: -102.121 Base-Backbone interact. energy: -0.310 local terms energy: -96.990833 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -19.941 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: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -296.640409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.640409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.897642 (E_RNA) where: Base-Base interactions energy: -194.708 where: short stacking energy: -83.290 Base-Backbone interact. energy: -0.999 local terms energy: -101.190589 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -19.218 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: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -220.305358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.305358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.397588 (E_RNA) where: Base-Base interactions energy: -120.227 where: short stacking energy: -63.080 Base-Backbone interact. energy: -0.658 local terms energy: -99.512624 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -18.978 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: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -226.855744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.855744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.270715 (E_RNA) where: Base-Base interactions energy: -133.356 where: short stacking energy: -74.925 Base-Backbone interact. energy: -0.069 local terms energy: -93.845692 where: bonds (distance) C4'-P energy: -11.155 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -21.021 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: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -196.132602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.132602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.430173 (E_RNA) where: Base-Base interactions energy: -113.898 where: short stacking energy: -61.825 Base-Backbone interact. energy: 0.970 local terms energy: -83.502147 where: bonds (distance) C4'-P energy: -10.327 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -10.510 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -359.789393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.789393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.959544 (E_RNA) where: Base-Base interactions energy: -232.358 where: short stacking energy: -106.280 Base-Backbone interact. energy: -0.391 local terms energy: -127.210659 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -28.851 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: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -339.856175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.856175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.880517 (E_RNA) where: Base-Base interactions energy: -218.310 where: short stacking energy: -108.582 Base-Backbone interact. energy: -0.350 local terms energy: -121.221269 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -29.543 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: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -352.584595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.584595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.829867 (E_RNA) where: Base-Base interactions energy: -231.389 where: short stacking energy: -114.292 Base-Backbone interact. energy: 0.056 local terms energy: -121.497549 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -30.371 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: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -372.319693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.319693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.360399 (E_RNA) where: Base-Base interactions energy: -252.720 where: short stacking energy: -115.825 Base-Backbone interact. energy: -1.297 local terms energy: -118.343650 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -31.250 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: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -344.474278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.474278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.549494 (E_RNA) where: Base-Base interactions energy: -220.049 where: short stacking energy: -120.564 Base-Backbone interact. energy: -1.439 local terms energy: -123.060759 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -313.304296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.304296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.498341 (E_RNA) where: Base-Base interactions energy: -203.760 where: short stacking energy: -90.481 Base-Backbone interact. energy: 0.448 local terms energy: -110.186696 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -27.055 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -222.035340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.035340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.451490 (E_RNA) where: Base-Base interactions energy: -136.472 where: short stacking energy: -68.753 Base-Backbone interact. energy: -0.326 local terms energy: -85.654095 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -6.300 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -265.016375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.016375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.095648 (E_RNA) where: Base-Base interactions energy: -180.917 where: short stacking energy: -74.548 Base-Backbone interact. energy: -0.931 local terms energy: -83.246897 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -12.674 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -19.131 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: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -212.366859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.366859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.380681 (E_RNA) where: Base-Base interactions energy: -119.229 where: short stacking energy: -68.106 Base-Backbone interact. energy: -0.173 local terms energy: -92.978834 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -20.650 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: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -210.919400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.919400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.124983 (E_RNA) where: Base-Base interactions energy: -120.815 where: short stacking energy: -61.539 Base-Backbone interact. energy: 0.568 local terms energy: -90.877908 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -12.039 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: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -364.609714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.609714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.861398 (E_RNA) where: Base-Base interactions energy: -238.263 where: short stacking energy: -117.027 Base-Backbone interact. energy: -1.518 local terms energy: -125.080471 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -355.825479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.825479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.848148 (E_RNA) where: Base-Base interactions energy: -231.001 where: short stacking energy: -108.820 Base-Backbone interact. energy: -1.258 local terms energy: -123.589427 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -27.205 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: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -341.578236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.578236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.864495 (E_RNA) where: Base-Base interactions energy: -221.697 where: short stacking energy: -107.125 Base-Backbone interact. energy: -0.871 local terms energy: -119.296715 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -29.561 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -348.123560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.123560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.123560 (E_RNA) where: Base-Base interactions energy: -238.418 where: short stacking energy: -105.781 Base-Backbone interact. energy: -0.301 local terms energy: -109.405166 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -25.220 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: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -321.543382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.543382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.693981 (E_RNA) where: Base-Base interactions energy: -217.708 where: short stacking energy: -109.604 Base-Backbone interact. energy: -0.290 local terms energy: -103.696581 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -23.380 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: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -318.223309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.223309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.372629 (E_RNA) where: Base-Base interactions energy: -218.349 where: short stacking energy: -93.536 Base-Backbone interact. energy: 0.686 local terms energy: -100.708931 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -21.331 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: 113 Temperature: 1.200000 Total energy: -253.486982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.486982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.510256 (E_RNA) where: Base-Base interactions energy: -161.006 where: short stacking energy: -89.095 Base-Backbone interact. energy: -0.307 local terms energy: -92.197211 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -16.935 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: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -220.902649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.902649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.995054 (E_RNA) where: Base-Base interactions energy: -144.715 where: short stacking energy: -82.198 Base-Backbone interact. energy: -0.261 local terms energy: -76.019497 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -5.835 tors. eta vs tors. theta energy: -16.100 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: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -223.570779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.570779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.596165 (E_RNA) where: Base-Base interactions energy: -133.216 where: short stacking energy: -75.659 Base-Backbone interact. energy: 0.533 local terms energy: -90.913259 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -16.928 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: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -198.668783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.668783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.826006 (E_RNA) where: Base-Base interactions energy: -118.790 where: short stacking energy: -63.327 Base-Backbone interact. energy: -0.074 local terms energy: -79.962076 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -11.832 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -371.618648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.618648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.618648 (E_RNA) where: Base-Base interactions energy: -247.128 where: short stacking energy: -122.232 Base-Backbone interact. energy: -0.412 local terms energy: -124.078254 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -37.006 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: 114 Temperature: 0.950000 Total energy: -349.984584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.984584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.050474 (E_RNA) where: Base-Base interactions energy: -223.706 where: short stacking energy: -106.916 Base-Backbone interact. energy: -1.737 local terms energy: -124.606979 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -29.323 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: 114 Temperature: 1.000000 Total energy: -359.207443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.207443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.317905 (E_RNA) where: Base-Base interactions energy: -234.215 where: short stacking energy: -107.051 Base-Backbone interact. energy: -0.460 local terms energy: -124.643163 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -27.765 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: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -358.922730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.922730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.071948 (E_RNA) where: Base-Base interactions energy: -246.627 where: short stacking energy: -114.476 Base-Backbone interact. energy: -1.308 local terms energy: -111.136439 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -12.206 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -333.124951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.124951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.126245 (E_RNA) where: Base-Base interactions energy: -221.127 where: short stacking energy: -109.088 Base-Backbone interact. energy: -0.845 local terms energy: -111.154149 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -27.843 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: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -331.162246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.162246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.162535 (E_RNA) where: Base-Base interactions energy: -211.657 where: short stacking energy: -103.620 Base-Backbone interact. energy: -0.902 local terms energy: -118.604153 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -29.826 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: 114 Temperature: 1.200000 Total energy: -264.614088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.614088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.661920 (E_RNA) where: Base-Base interactions energy: -157.434 where: short stacking energy: -93.606 Base-Backbone interact. energy: -1.082 local terms energy: -106.145404 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -28.791 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -242.908675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.908675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.067334 (E_RNA) where: Base-Base interactions energy: -146.347 where: short stacking energy: -72.035 Base-Backbone interact. energy: -0.674 local terms energy: -96.045609 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -18.935 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -218.738314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.738314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.792484 (E_RNA) where: Base-Base interactions energy: -145.472 where: short stacking energy: -75.242 Base-Backbone interact. energy: -0.100 local terms energy: -73.220816 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -0.063 tors. eta vs tors. theta energy: -22.032 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: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -204.045168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.045168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.163651 (E_RNA) where: Base-Base interactions energy: -116.937 where: short stacking energy: -63.715 Base-Backbone interact. energy: 0.048 local terms energy: -87.274673 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -15.201 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -365.003664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.003664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.019598 (E_RNA) where: Base-Base interactions energy: -238.408 where: short stacking energy: -111.004 Base-Backbone interact. energy: -0.373 local terms energy: -126.237807 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -31.796 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: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -362.753322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.753322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.802532 (E_RNA) where: Base-Base interactions energy: -241.063 where: short stacking energy: -127.239 Base-Backbone interact. energy: -0.078 local terms energy: -121.661425 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -31.982 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: 115 Temperature: 1.000000 Total energy: -359.153670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.153670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.168787 (E_RNA) where: Base-Base interactions energy: -235.384 where: short stacking energy: -125.973 Base-Backbone interact. energy: -0.440 local terms energy: -123.344496 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -36.077 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: 115 Temperature: 1.050000 Total energy: -358.541419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.541419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.650042 (E_RNA) where: Base-Base interactions energy: -250.457 where: short stacking energy: -115.919 Base-Backbone interact. energy: -1.675 local terms energy: -106.517873 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -28.361 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: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -336.593877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.593877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.762411 (E_RNA) where: Base-Base interactions energy: -224.511 where: short stacking energy: -111.108 Base-Backbone interact. energy: -0.408 local terms energy: -111.843091 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -29.512 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: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -307.987351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.987351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.495525 (E_RNA) where: Base-Base interactions energy: -199.714 where: short stacking energy: -91.490 Base-Backbone interact. energy: -1.746 local terms energy: -107.036426 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -239.641390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.641390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.829599 (E_RNA) where: Base-Base interactions energy: -147.492 where: short stacking energy: -84.422 Base-Backbone interact. energy: 0.375 local terms energy: -92.712778 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -5.715 tors. eta vs tors. theta energy: -20.844 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: 115 Temperature: 1.250000 Total energy: -232.663557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.663557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.663557 (E_RNA) where: Base-Base interactions energy: -145.121 where: short stacking energy: -66.415 Base-Backbone interact. energy: -0.418 local terms energy: -87.125248 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -15.238 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: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -211.974134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.974134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.259430 (E_RNA) where: Base-Base interactions energy: -121.142 where: short stacking energy: -61.480 Base-Backbone interact. energy: -1.132 local terms energy: -89.985191 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -14.403 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -198.943453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.943453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.943453 (E_RNA) where: Base-Base interactions energy: -109.550 where: short stacking energy: -56.503 Base-Backbone interact. energy: -1.206 local terms energy: -88.188343 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -3.846 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: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -358.506448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.506448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.542274 (E_RNA) where: Base-Base interactions energy: -238.279 where: short stacking energy: -121.165 Base-Backbone interact. energy: -0.698 local terms energy: -119.565676 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -28.347 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: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -356.699705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.699705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.708925 (E_RNA) where: Base-Base interactions energy: -233.276 where: short stacking energy: -111.427 Base-Backbone interact. energy: -1.318 local terms energy: -122.115671 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -345.497728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.497728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.648932 (E_RNA) where: Base-Base interactions energy: -227.272 where: short stacking energy: -104.616 Base-Backbone interact. energy: -1.207 local terms energy: -117.169811 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -29.353 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -339.509501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.509501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.051413 (E_RNA) where: Base-Base interactions energy: -227.712 where: short stacking energy: -99.945 Base-Backbone interact. energy: -0.562 local terms energy: -111.777902 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -26.100 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: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -333.404988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.404988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.479865 (E_RNA) where: Base-Base interactions energy: -217.807 where: short stacking energy: -110.702 Base-Backbone interact. energy: 0.435 local terms energy: -116.107950 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -29.091 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -316.034309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.034309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.115896 (E_RNA) where: Base-Base interactions energy: -209.492 where: short stacking energy: -94.656 Base-Backbone interact. energy: -1.832 local terms energy: -104.792350 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -22.578 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: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -229.159618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.159618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.658287 (E_RNA) where: Base-Base interactions energy: -133.023 where: short stacking energy: -79.959 Base-Backbone interact. energy: -0.316 local terms energy: -96.319631 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -16.946 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -216.263571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.263571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.318617 (E_RNA) where: Base-Base interactions energy: -120.011 where: short stacking energy: -70.422 Base-Backbone interact. energy: -0.960 local terms energy: -95.348015 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -11.175 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: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -240.514445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.514445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.611608 (E_RNA) where: Base-Base interactions energy: -145.759 where: short stacking energy: -76.335 Base-Backbone interact. energy: -0.445 local terms energy: -94.407705 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -17.456 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: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -196.495382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.495382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.857976 (E_RNA) where: Base-Base interactions energy: -109.623 where: short stacking energy: -65.182 Base-Backbone interact. energy: -0.181 local terms energy: -87.054162 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -14.024 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: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -355.215069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.215069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.225028 (E_RNA) where: Base-Base interactions energy: -235.111 where: short stacking energy: -121.395 Base-Backbone interact. energy: -0.861 local terms energy: -119.252724 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -30.130 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: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -353.311432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.311432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.339215 (E_RNA) where: Base-Base interactions energy: -225.169 where: short stacking energy: -119.598 Base-Backbone interact. energy: -0.655 local terms energy: -127.515689 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -27.878 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: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -371.205232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.205232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.979233 (E_RNA) where: Base-Base interactions energy: -257.502 where: short stacking energy: -121.533 Base-Backbone interact. energy: -0.932 local terms energy: -113.544700 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -341.767797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.767797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.767797 (E_RNA) where: Base-Base interactions energy: -224.686 where: short stacking energy: -100.885 Base-Backbone interact. energy: -0.555 local terms energy: -116.526845 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -26.723 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: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -335.701880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.701880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.851976 (E_RNA) where: Base-Base interactions energy: -224.090 where: short stacking energy: -108.394 Base-Backbone interact. energy: -0.261 local terms energy: -111.501109 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -24.270 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: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -327.559448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.559448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.641255 (E_RNA) where: Base-Base interactions energy: -211.668 where: short stacking energy: -103.503 Base-Backbone interact. energy: -3.257 local terms energy: -112.716747 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -28.156 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: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -234.847119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.847119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.847119 (E_RNA) where: Base-Base interactions energy: -133.412 where: short stacking energy: -78.859 Base-Backbone interact. energy: -0.085 local terms energy: -101.350434 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -16.189 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: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -228.113252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.113252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.131195 (E_RNA) where: Base-Base interactions energy: -128.264 where: short stacking energy: -69.352 Base-Backbone interact. energy: -0.243 local terms energy: -99.623895 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -15.312 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: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -212.790007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.790007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.910242 (E_RNA) where: Base-Base interactions energy: -126.144 where: short stacking energy: -70.193 Base-Backbone interact. energy: -0.026 local terms energy: -86.739987 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -6.299 tors. eta vs tors. theta energy: -16.279 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -196.972650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.972650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.129346 (E_RNA) where: Base-Base interactions energy: -118.634 where: short stacking energy: -70.716 Base-Backbone interact. energy: 0.447 local terms energy: -78.942453 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -8.039 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -362.528477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.528477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.672457 (E_RNA) where: Base-Base interactions energy: -241.015 where: short stacking energy: -117.892 Base-Backbone interact. energy: -0.126 local terms energy: -121.532011 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -30.312 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: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -354.408158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.408158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.408158 (E_RNA) where: Base-Base interactions energy: -233.245 where: short stacking energy: -119.805 Base-Backbone interact. energy: 1.963 local terms energy: -123.126130 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -29.957 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: 118 Temperature: 1.000000 Total energy: -383.480224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.480224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.510550 (E_RNA) where: Base-Base interactions energy: -259.449 where: short stacking energy: -121.027 Base-Backbone interact. energy: -0.468 local terms energy: -123.593050 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -33.450 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -335.650324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.650324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.719484 (E_RNA) where: Base-Base interactions energy: -220.301 where: short stacking energy: -109.047 Base-Backbone interact. energy: -1.170 local terms energy: -114.248413 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -26.588 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: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -324.804455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.804455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.812873 (E_RNA) where: Base-Base interactions energy: -218.136 where: short stacking energy: -105.146 Base-Backbone interact. energy: 2.813 local terms energy: -109.489762 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -24.666 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: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -311.289942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.289942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.353165 (E_RNA) where: Base-Base interactions energy: -207.622 where: short stacking energy: -94.042 Base-Backbone interact. energy: -0.409 local terms energy: -103.322089 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -19.912 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: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -225.956332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.956332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.070926 (E_RNA) where: Base-Base interactions energy: -136.458 where: short stacking energy: -71.367 Base-Backbone interact. energy: 0.201 local terms energy: -89.813682 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -13.368 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -202.681649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.681649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.739549 (E_RNA) where: Base-Base interactions energy: -131.873 where: short stacking energy: -71.303 Base-Backbone interact. energy: -0.171 local terms energy: -70.695272 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -11.390 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: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -221.870323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.870323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.897690 (E_RNA) where: Base-Base interactions energy: -126.808 where: short stacking energy: -72.426 Base-Backbone interact. energy: -0.152 local terms energy: -94.937206 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -16.762 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: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -205.760243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.760243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.057912 (E_RNA) where: Base-Base interactions energy: -123.750 where: short stacking energy: -56.628 Base-Backbone interact. energy: 1.611 local terms energy: -83.918017 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -7.300 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -359.254344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.254344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.277258 (E_RNA) where: Base-Base interactions energy: -238.720 where: short stacking energy: -118.219 Base-Backbone interact. energy: -0.861 local terms energy: -119.696013 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -26.736 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: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -380.411836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.411836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.500712 (E_RNA) where: Base-Base interactions energy: -252.769 where: short stacking energy: -107.835 Base-Backbone interact. energy: -1.714 local terms energy: -126.018406 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -32.735 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: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -363.892727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.892727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.893594 (E_RNA) where: Base-Base interactions energy: -238.270 where: short stacking energy: -120.300 Base-Backbone interact. energy: -0.088 local terms energy: -125.536290 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -28.116 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: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -346.894889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.894889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.928913 (E_RNA) where: Base-Base interactions energy: -228.174 where: short stacking energy: -115.155 Base-Backbone interact. energy: -0.332 local terms energy: -118.422089 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -27.386 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -348.170996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.170996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.252034 (E_RNA) where: Base-Base interactions energy: -230.301 where: short stacking energy: -112.705 Base-Backbone interact. energy: -0.359 local terms energy: -117.592441 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -30.302 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: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -307.670946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.670946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.714493 (E_RNA) where: Base-Base interactions energy: -197.262 where: short stacking energy: -93.570 Base-Backbone interact. energy: -0.290 local terms energy: -110.162789 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -22.935 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: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -246.275355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.275355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.333789 (E_RNA) where: Base-Base interactions energy: -142.566 where: short stacking energy: -80.138 Base-Backbone interact. energy: 0.206 local terms energy: -103.973827 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -19.637 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: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -206.476440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.476440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.949558 (E_RNA) where: Base-Base interactions energy: -114.365 where: short stacking energy: -72.546 Base-Backbone interact. energy: -0.002 local terms energy: -92.582700 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -213.738340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.738340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.780535 (E_RNA) where: Base-Base interactions energy: -132.144 where: short stacking energy: -68.077 Base-Backbone interact. energy: -1.084 local terms energy: -80.552359 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -8.642 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: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -200.408201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.408201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.430971 (E_RNA) where: Base-Base interactions energy: -122.525 where: short stacking energy: -54.908 Base-Backbone interact. energy: -0.251 local terms energy: -77.655750 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -8.746 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: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -389.126081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.126081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.182515 (E_RNA) where: Base-Base interactions energy: -264.546 where: short stacking energy: -120.896 Base-Backbone interact. energy: -1.801 local terms energy: -122.835303 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -31.623 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: 120 Temperature: 0.950000 Total energy: -362.626881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.626881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.681111 (E_RNA) where: Base-Base interactions energy: -243.327 where: short stacking energy: -111.519 Base-Backbone interact. energy: -0.216 local terms energy: -119.137733 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -28.927 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: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -353.153235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.153235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.489782 (E_RNA) where: Base-Base interactions energy: -225.288 where: short stacking energy: -110.335 Base-Backbone interact. energy: -1.542 local terms energy: -126.659720 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -30.827 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: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -344.606649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.606649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.613788 (E_RNA) where: Base-Base interactions energy: -224.326 where: short stacking energy: -105.719 Base-Backbone interact. energy: -1.146 local terms energy: -119.141814 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -27.244 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: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -343.514471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.514471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.596610 (E_RNA) where: Base-Base interactions energy: -229.555 where: short stacking energy: -108.710 Base-Backbone interact. energy: -0.291 local terms energy: -113.750638 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -29.108 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -309.880316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.880316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.004245 (E_RNA) where: Base-Base interactions energy: -206.394 where: short stacking energy: -104.560 Base-Backbone interact. energy: 0.082 local terms energy: -103.691875 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -262.107235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.107235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.230255 (E_RNA) where: Base-Base interactions energy: -151.066 where: short stacking energy: -89.608 Base-Backbone interact. energy: -0.047 local terms energy: -111.117783 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -26.981 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: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -223.240064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.240064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.368461 (E_RNA) where: Base-Base interactions energy: -129.426 where: short stacking energy: -60.895 Base-Backbone interact. energy: -0.231 local terms energy: -93.712150 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -15.130 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: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -207.041202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.041202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.363554 (E_RNA) where: Base-Base interactions energy: -130.095 where: short stacking energy: -67.086 Base-Backbone interact. energy: 0.727 local terms energy: -77.994864 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -6.392 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: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -198.558320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.558320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.764904 (E_RNA) where: Base-Base interactions energy: -116.293 where: short stacking energy: -71.399 Base-Backbone interact. energy: -0.101 local terms energy: -82.371357 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: -10.488 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: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -388.471569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.471569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.511241 (E_RNA) where: Base-Base interactions energy: -265.651 where: short stacking energy: -120.194 Base-Backbone interact. energy: -0.722 local terms energy: -122.138518 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -31.627 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: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -353.215722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.215722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.270662 (E_RNA) where: Base-Base interactions energy: -237.419 where: short stacking energy: -117.369 Base-Backbone interact. energy: -0.266 local terms energy: -115.585553 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -30.801 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -369.606303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.606303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.702986 (E_RNA) where: Base-Base interactions energy: -246.140 where: short stacking energy: -128.642 Base-Backbone interact. energy: -2.102 local terms energy: -121.461026 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -30.971 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: 121 Temperature: 1.050000 Total energy: -336.898450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.898450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.060544 (E_RNA) where: Base-Base interactions energy: -223.900 where: short stacking energy: -101.936 Base-Backbone interact. energy: -0.178 local terms energy: -112.983006 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -336.891507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.891507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.955911 (E_RNA) where: Base-Base interactions energy: -219.438 where: short stacking energy: -108.391 Base-Backbone interact. energy: -0.028 local terms energy: -117.489852 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -313.372171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.372171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.472402 (E_RNA) where: Base-Base interactions energy: -196.747 where: short stacking energy: -90.577 Base-Backbone interact. energy: -0.314 local terms energy: -116.411877 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -22.909 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: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -241.752299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.752299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.932079 (E_RNA) where: Base-Base interactions energy: -139.356 where: short stacking energy: -83.490 Base-Backbone interact. energy: -0.486 local terms energy: -102.090239 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -19.334 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: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -212.006461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.006461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.094479 (E_RNA) where: Base-Base interactions energy: -119.025 where: short stacking energy: -65.615 Base-Backbone interact. energy: 3.159 local terms energy: -96.228435 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -15.830 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: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -229.960818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.960818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.982848 (E_RNA) where: Base-Base interactions energy: -139.652 where: short stacking energy: -69.886 Base-Backbone interact. energy: -0.095 local terms energy: -90.235653 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -20.878 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: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -197.400892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.400892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.419361 (E_RNA) where: Base-Base interactions energy: -113.570 where: short stacking energy: -64.917 Base-Backbone interact. energy: -0.410 local terms energy: -83.439051 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -7.057 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: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -387.796825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.796825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.815317 (E_RNA) where: Base-Base interactions energy: -258.792 where: short stacking energy: -118.178 Base-Backbone interact. energy: -0.839 local terms energy: -128.184286 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -32.730 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: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -354.975635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.975635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.975635 (E_RNA) where: Base-Base interactions energy: -238.833 where: short stacking energy: -118.172 Base-Backbone interact. energy: -0.390 local terms energy: -115.752478 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -31.522 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: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -358.694950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.694950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.732404 (E_RNA) where: Base-Base interactions energy: -243.511 where: short stacking energy: -112.310 Base-Backbone interact. energy: -1.041 local terms energy: -114.180781 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -351.406479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.406479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.450063 (E_RNA) where: Base-Base interactions energy: -242.023 where: short stacking energy: -121.493 Base-Backbone interact. energy: -1.658 local terms energy: -107.769061 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -32.040 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: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -352.394674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.394674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.429911 (E_RNA) where: Base-Base interactions energy: -240.791 where: short stacking energy: -124.718 Base-Backbone interact. energy: -0.804 local terms energy: -110.834426 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -31.773 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: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -325.652133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.652133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.791489 (E_RNA) where: Base-Base interactions energy: -215.852 where: short stacking energy: -100.339 Base-Backbone interact. energy: -1.141 local terms energy: -108.798319 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -24.162 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: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -230.829905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.829905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.898904 (E_RNA) where: Base-Base interactions energy: -136.994 where: short stacking energy: -75.887 Base-Backbone interact. energy: -1.081 local terms energy: -92.823419 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -13.595 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -218.628752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.628752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.722818 (E_RNA) where: Base-Base interactions energy: -129.591 where: short stacking energy: -80.872 Base-Backbone interact. energy: -0.627 local terms energy: -88.504846 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -15.065 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: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -214.750903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.750903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.012751 (E_RNA) where: Base-Base interactions energy: -127.764 where: short stacking energy: -62.483 Base-Backbone interact. energy: -0.197 local terms energy: -87.051867 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -13.109 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: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -221.717814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.717814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.939283 (E_RNA) where: Base-Base interactions energy: -125.739 where: short stacking energy: -71.635 Base-Backbone interact. energy: 0.383 local terms energy: -96.582980 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -12.177 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: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -395.516267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.516267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.516267 (E_RNA) where: Base-Base interactions energy: -266.464 where: short stacking energy: -124.104 Base-Backbone interact. energy: -1.183 local terms energy: -127.868915 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -32.850 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: 123 Temperature: 0.950000 Total energy: -367.035670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.035670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.190038 (E_RNA) where: Base-Base interactions energy: -241.633 where: short stacking energy: -120.124 Base-Backbone interact. energy: -1.010 local terms energy: -124.546611 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -32.218 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: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -342.149417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.149417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.252994 (E_RNA) where: Base-Base interactions energy: -229.132 where: short stacking energy: -109.008 Base-Backbone interact. energy: -0.310 local terms energy: -112.810730 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -30.382 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: 123 Temperature: 1.050000 Total energy: -338.052280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.052280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.052280 (E_RNA) where: Base-Base interactions energy: -221.970 where: short stacking energy: -105.235 Base-Backbone interact. energy: -0.472 local terms energy: -115.610492 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -26.172 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: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -336.268748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.268748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.271887 (E_RNA) where: Base-Base interactions energy: -216.833 where: short stacking energy: -112.586 Base-Backbone interact. energy: -1.151 local terms energy: -118.287927 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -32.078 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: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -243.745624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.745624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.826824 (E_RNA) where: Base-Base interactions energy: -135.449 where: short stacking energy: -78.074 Base-Backbone interact. energy: -0.397 local terms energy: -107.981587 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -15.847 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: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -310.661202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.661202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.918002 (E_RNA) where: Base-Base interactions energy: -203.900 where: short stacking energy: -108.083 Base-Backbone interact. energy: -0.019 local terms energy: -106.998814 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -30.400 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: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -228.026824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.026824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.229450 (E_RNA) where: Base-Base interactions energy: -133.581 where: short stacking energy: -69.490 Base-Backbone interact. energy: 1.606 local terms energy: -96.254044 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -14.346 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -231.336570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.336570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.461586 (E_RNA) where: Base-Base interactions energy: -139.492 where: short stacking energy: -65.426 Base-Backbone interact. energy: -0.813 local terms energy: -91.156637 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -12.515 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: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -179.882009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.882009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.969526 (E_RNA) where: Base-Base interactions energy: -105.304 where: short stacking energy: -59.812 Base-Backbone interact. energy: -0.406 local terms energy: -74.259266 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -6.119 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -393.883217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.883217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.909505 (E_RNA) where: Base-Base interactions energy: -273.179 where: short stacking energy: -129.853 Base-Backbone interact. energy: -0.288 local terms energy: -120.442883 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -31.596 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: 124 Temperature: 0.950000 Total energy: -376.651631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.651631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.785043 (E_RNA) where: Base-Base interactions energy: -250.900 where: short stacking energy: -123.872 Base-Backbone interact. energy: -1.898 local terms energy: -123.986972 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -33.218 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -352.792679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.792679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.874055 (E_RNA) where: Base-Base interactions energy: -236.998 where: short stacking energy: -113.659 Base-Backbone interact. energy: -1.287 local terms energy: -114.588648 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -28.913 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: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -341.387719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.387719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.485858 (E_RNA) where: Base-Base interactions energy: -231.068 where: short stacking energy: -111.732 Base-Backbone interact. energy: -0.606 local terms energy: -109.812311 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -26.119 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: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -333.699595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.699595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.749275 (E_RNA) where: Base-Base interactions energy: -216.513 where: short stacking energy: -97.599 Base-Backbone interact. energy: -0.671 local terms energy: -116.565315 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -32.859 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: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -224.452242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.452242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.452242 (E_RNA) where: Base-Base interactions energy: -134.944 where: short stacking energy: -69.637 Base-Backbone interact. energy: 0.985 local terms energy: -90.492834 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -11.009 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: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -293.487664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.487664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.597596 (E_RNA) where: Base-Base interactions energy: -191.709 where: short stacking energy: -84.723 Base-Backbone interact. energy: -2.171 local terms energy: -99.717874 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -18.367 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: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -236.216857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.216857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.274611 (E_RNA) where: Base-Base interactions energy: -140.393 where: short stacking energy: -74.162 Base-Backbone interact. energy: -0.863 local terms energy: -95.018616 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -15.990 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: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -208.056207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.056207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.318690 (E_RNA) where: Base-Base interactions energy: -122.085 where: short stacking energy: -74.906 Base-Backbone interact. energy: 0.268 local terms energy: -86.502232 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -11.248 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: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -205.466348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.466348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.635385 (E_RNA) where: Base-Base interactions energy: -111.106 where: short stacking energy: -63.814 Base-Backbone interact. energy: -0.513 local terms energy: -94.016589 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -10.621 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: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -397.732217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.732217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.802606 (E_RNA) where: Base-Base interactions energy: -270.907 where: short stacking energy: -123.843 Base-Backbone interact. energy: -1.449 local terms energy: -125.446591 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -31.293 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: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -367.044841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.044841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.078696 (E_RNA) where: Base-Base interactions energy: -245.309 where: short stacking energy: -115.335 Base-Backbone interact. energy: -0.062 local terms energy: -121.708587 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -30.815 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: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -359.752562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.752562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.093918 (E_RNA) where: Base-Base interactions energy: -234.254 where: short stacking energy: -113.825 Base-Backbone interact. energy: -0.415 local terms energy: -125.424844 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -32.436 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -344.145522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.145522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.525566 (E_RNA) where: Base-Base interactions energy: -224.256 where: short stacking energy: -114.742 Base-Backbone interact. energy: -0.993 local terms energy: -119.276721 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -28.972 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: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -328.811597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.811597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.911322 (E_RNA) where: Base-Base interactions energy: -217.149 where: short stacking energy: -100.515 Base-Backbone interact. energy: 0.986 local terms energy: -112.748303 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -21.685 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: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -305.176173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.176173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.394780 (E_RNA) where: Base-Base interactions energy: -210.847 where: short stacking energy: -108.950 Base-Backbone interact. energy: -0.590 local terms energy: -93.958371 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -24.627 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -236.850752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.850752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.976631 (E_RNA) where: Base-Base interactions energy: -142.883 where: short stacking energy: -80.195 Base-Backbone interact. energy: 1.233 local terms energy: -95.327180 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -20.067 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -226.333322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.333322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.553163 (E_RNA) where: Base-Base interactions energy: -135.831 where: short stacking energy: -85.308 Base-Backbone interact. energy: -0.916 local terms energy: -89.806942 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -15.978 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -207.691093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.691093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.774681 (E_RNA) where: Base-Base interactions energy: -119.582 where: short stacking energy: -59.249 Base-Backbone interact. energy: -0.043 local terms energy: -88.149071 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -15.831 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: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -201.610371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.610371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.795308 (E_RNA) where: Base-Base interactions energy: -119.897 where: short stacking energy: -61.433 Base-Backbone interact. energy: 0.757 local terms energy: -82.655851 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -10.072 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: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -368.011893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.011893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.027768 (E_RNA) where: Base-Base interactions energy: -248.109 where: short stacking energy: -116.877 Base-Backbone interact. energy: -1.123 local terms energy: -118.795500 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -396.554295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.554295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.570288 (E_RNA) where: Base-Base interactions energy: -264.277 where: short stacking energy: -118.416 Base-Backbone interact. energy: -2.748 local terms energy: -129.545351 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -31.621 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: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -350.690615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.690615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.838046 (E_RNA) where: Base-Base interactions energy: -234.889 where: short stacking energy: -110.375 Base-Backbone interact. energy: -0.635 local terms energy: -115.313754 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -26.637 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -338.676743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.676743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.676743 (E_RNA) where: Base-Base interactions energy: -220.385 where: short stacking energy: -113.572 Base-Backbone interact. energy: 1.493 local terms energy: -119.784404 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -30.560 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: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -332.161054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.161054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.280061 (E_RNA) where: Base-Base interactions energy: -221.375 where: short stacking energy: -107.835 Base-Backbone interact. energy: -0.116 local terms energy: -110.788491 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -26.616 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: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -324.866665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.866665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.983044 (E_RNA) where: Base-Base interactions energy: -218.672 where: short stacking energy: -105.396 Base-Backbone interact. energy: -1.163 local terms energy: -105.148398 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -25.803 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: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -241.172881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.172881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.422386 (E_RNA) where: Base-Base interactions energy: -143.668 where: short stacking energy: -77.712 Base-Backbone interact. energy: -0.428 local terms energy: -97.325517 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -18.141 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: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -236.190117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.190117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.198837 (E_RNA) where: Base-Base interactions energy: -143.680 where: short stacking energy: -84.952 Base-Backbone interact. energy: -0.076 local terms energy: -92.442828 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -18.233 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: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -202.172430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.172430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.172679 (E_RNA) where: Base-Base interactions energy: -114.602 where: short stacking energy: -61.688 Base-Backbone interact. energy: 2.063 local terms energy: -89.632936 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -13.619 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: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -242.692767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.692767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.716517 (E_RNA) where: Base-Base interactions energy: -139.666 where: short stacking energy: -75.746 Base-Backbone interact. energy: -1.070 local terms energy: -101.980546 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -14.215 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: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -375.514511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.514511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.514511 (E_RNA) where: Base-Base interactions energy: -252.894 where: short stacking energy: -117.773 Base-Backbone interact. energy: 0.169 local terms energy: -122.789230 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -32.930 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: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -382.092898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.092898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.216698 (E_RNA) where: Base-Base interactions energy: -259.314 where: short stacking energy: -115.937 Base-Backbone interact. energy: -0.799 local terms energy: -122.103893 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -358.487788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.487788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.558196 (E_RNA) where: Base-Base interactions energy: -238.485 where: short stacking energy: -115.428 Base-Backbone interact. energy: -0.611 local terms energy: -119.462385 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -27.240 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: 127 Temperature: 1.050000 Total energy: -344.733315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.733315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.733315 (E_RNA) where: Base-Base interactions energy: -235.961 where: short stacking energy: -116.333 Base-Backbone interact. energy: -1.082 local terms energy: -107.690757 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -25.867 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: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -329.808942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.808942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.808942 (E_RNA) where: Base-Base interactions energy: -213.538 where: short stacking energy: -106.283 Base-Backbone interact. energy: -2.450 local terms energy: -113.821123 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -30.374 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: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -336.029499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.029499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.293565 (E_RNA) where: Base-Base interactions energy: -227.506 where: short stacking energy: -102.931 Base-Backbone interact. energy: -3.585 local terms energy: -105.202762 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -246.893973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.893973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.930496 (E_RNA) where: Base-Base interactions energy: -150.195 where: short stacking energy: -81.491 Base-Backbone interact. energy: -1.849 local terms energy: -94.886853 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -17.679 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: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -221.393886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.393886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.397225 (E_RNA) where: Base-Base interactions energy: -128.187 where: short stacking energy: -69.297 Base-Backbone interact. energy: -0.072 local terms energy: -93.138865 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -17.100 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: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -204.519564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.519564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.628220 (E_RNA) where: Base-Base interactions energy: -130.906 where: short stacking energy: -78.018 Base-Backbone interact. energy: -0.171 local terms energy: -73.550508 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -13.450 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: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -224.471351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.471351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.791149 (E_RNA) where: Base-Base interactions energy: -139.722 where: short stacking energy: -72.274 Base-Backbone interact. energy: -0.049 local terms energy: -85.019819 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -19.838 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: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -392.044666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.044666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.115092 (E_RNA) where: Base-Base interactions energy: -263.207 where: short stacking energy: -122.849 Base-Backbone interact. energy: -0.776 local terms energy: -128.131484 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -32.320 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: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -377.103038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.103038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.103038 (E_RNA) where: Base-Base interactions energy: -255.200 where: short stacking energy: -121.408 Base-Backbone interact. energy: -0.206 local terms energy: -121.697449 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -31.935 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: 128 Temperature: 1.000000 Total energy: -345.233689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.233689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.237627 (E_RNA) where: Base-Base interactions energy: -230.693 where: short stacking energy: -108.933 Base-Backbone interact. energy: -1.050 local terms energy: -113.494817 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -26.298 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: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -352.349553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.349553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.398939 (E_RNA) where: Base-Base interactions energy: -239.038 where: short stacking energy: -118.549 Base-Backbone interact. energy: -0.348 local terms energy: -113.012468 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -30.328 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: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -321.026558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.026558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.189293 (E_RNA) where: Base-Base interactions energy: -211.433 where: short stacking energy: -105.719 Base-Backbone interact. energy: 1.649 local terms energy: -111.404672 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -25.921 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: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -318.008641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.008641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.537006 (E_RNA) where: Base-Base interactions energy: -197.686 where: short stacking energy: -94.096 Base-Backbone interact. energy: -0.368 local terms energy: -120.483163 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -25.427 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: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -242.176262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.176262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.335185 (E_RNA) where: Base-Base interactions energy: -141.300 where: short stacking energy: -73.070 Base-Backbone interact. energy: -0.332 local terms energy: -100.702977 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -16.222 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: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -224.374383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.374383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.519269 (E_RNA) where: Base-Base interactions energy: -143.099 where: short stacking energy: -77.355 Base-Backbone interact. energy: -0.322 local terms energy: -81.097681 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -14.399 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: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -207.958580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.958580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.958580 (E_RNA) where: Base-Base interactions energy: -121.437 where: short stacking energy: -68.054 Base-Backbone interact. energy: 0.564 local terms energy: -87.085849 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -12.490 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: 128 Temperature: 1.350000 Total energy: -197.077588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.077588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.077588 (E_RNA) where: Base-Base interactions energy: -131.000 where: short stacking energy: -68.226 Base-Backbone interact. energy: -0.304 local terms energy: -65.772853 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -6.316 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: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -395.679111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.679111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.816809 (E_RNA) where: Base-Base interactions energy: -265.670 where: short stacking energy: -128.461 Base-Backbone interact. energy: -1.601 local terms energy: -128.545508 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -35.083 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: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -367.964103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.964103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.028417 (E_RNA) where: Base-Base interactions energy: -243.062 where: short stacking energy: -111.970 Base-Backbone interact. energy: -0.774 local terms energy: -124.192132 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -33.034 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: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -347.913107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.913107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.978923 (E_RNA) where: Base-Base interactions energy: -235.637 where: short stacking energy: -105.097 Base-Backbone interact. energy: -0.240 local terms energy: -112.101347 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -24.435 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: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -349.894786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.894786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.939880 (E_RNA) where: Base-Base interactions energy: -237.802 where: short stacking energy: -107.779 Base-Backbone interact. energy: -0.233 local terms energy: -111.904921 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -25.399 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: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -319.710923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.710923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.979954 (E_RNA) where: Base-Base interactions energy: -217.428 where: short stacking energy: -98.894 Base-Backbone interact. energy: -0.181 local terms energy: -102.370424 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -18.203 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: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -318.730367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.730367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.147919 (E_RNA) where: Base-Base interactions energy: -203.819 where: short stacking energy: -107.670 Base-Backbone interact. energy: -0.585 local terms energy: -114.743998 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -251.756157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.756157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.800076 (E_RNA) where: Base-Base interactions energy: -151.990 where: short stacking energy: -86.573 Base-Backbone interact. energy: -0.797 local terms energy: -99.012916 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -17.556 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: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -211.885474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.885474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.953474 (E_RNA) where: Base-Base interactions energy: -120.883 where: short stacking energy: -64.331 Base-Backbone interact. energy: -0.680 local terms energy: -90.391375 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -11.323 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: 129 Temperature: 1.300000 Total energy: -216.258032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.258032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.502003 (E_RNA) where: Base-Base interactions energy: -123.213 where: short stacking energy: -70.119 Base-Backbone interact. energy: -1.448 local terms energy: -91.841468 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -17.927 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -225.709934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.709934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.979137 (E_RNA) where: Base-Base interactions energy: -136.360 where: short stacking energy: -72.035 Base-Backbone interact. energy: -0.510 local terms energy: -89.109026 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -9.096 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -362.086182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.086182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.364549 (E_RNA) where: Base-Base interactions energy: -239.773 where: short stacking energy: -116.685 Base-Backbone interact. energy: -0.516 local terms energy: -122.075510 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -29.110 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: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -386.243877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.243877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.465776 (E_RNA) where: Base-Base interactions energy: -273.123 where: short stacking energy: -124.911 Base-Backbone interact. energy: -2.108 local terms energy: -111.235275 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -27.731 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -379.281536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.281536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.295251 (E_RNA) where: Base-Base interactions energy: -254.593 where: short stacking energy: -122.225 Base-Backbone interact. energy: -0.804 local terms energy: -123.897735 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -33.199 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: 130 Temperature: 1.050000 Total energy: -330.204576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.204576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.291093 (E_RNA) where: Base-Base interactions energy: -226.319 where: short stacking energy: -97.913 Base-Backbone interact. energy: -0.238 local terms energy: -103.733222 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -21.617 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: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -343.720695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.720695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.909292 (E_RNA) where: Base-Base interactions energy: -219.058 where: short stacking energy: -109.349 Base-Backbone interact. energy: -1.996 local terms energy: -122.855447 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -31.613 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: 130 Temperature: 1.150000 Total energy: -320.336761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.336761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.346663 (E_RNA) where: Base-Base interactions energy: -222.922 where: short stacking energy: -102.471 Base-Backbone interact. energy: -0.453 local terms energy: -96.971383 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -22.714 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: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -216.367216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.367216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424541 (E_RNA) where: Base-Base interactions energy: -127.233 where: short stacking energy: -68.688 Base-Backbone interact. energy: -0.634 local terms energy: -88.557180 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -13.438 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -251.594155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.594155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.594155 (E_RNA) where: Base-Base interactions energy: -153.289 where: short stacking energy: -94.070 Base-Backbone interact. energy: -1.771 local terms energy: -96.534040 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -22.622 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: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -195.976711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.976711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.335553 (E_RNA) where: Base-Base interactions energy: -109.017 where: short stacking energy: -49.989 Base-Backbone interact. energy: -1.011 local terms energy: -86.308451 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -8.359 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: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -206.363340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.363340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.803680 (E_RNA) where: Base-Base interactions energy: -132.251 where: short stacking energy: -58.254 Base-Backbone interact. energy: -0.160 local terms energy: -74.392416 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: -9.185 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -363.302417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.302417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.302417 (E_RNA) where: Base-Base interactions energy: -238.389 where: short stacking energy: -119.515 Base-Backbone interact. energy: -0.196 local terms energy: -124.716856 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -29.236 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: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -392.904097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.904097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.942529 (E_RNA) where: Base-Base interactions energy: -263.557 where: short stacking energy: -123.457 Base-Backbone interact. energy: -1.797 local terms energy: -127.588405 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -28.667 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: 131 Temperature: 1.000000 Total energy: -374.228714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.228714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.307744 (E_RNA) where: Base-Base interactions energy: -257.453 where: short stacking energy: -114.952 Base-Backbone interact. energy: -1.107 local terms energy: -115.747224 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -28.362 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: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -339.553227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.553227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.663813 (E_RNA) where: Base-Base interactions energy: -225.625 where: short stacking energy: -103.418 Base-Backbone interact. energy: 2.607 local terms energy: -116.646111 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -24.167 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -328.911895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.911895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.989773 (E_RNA) where: Base-Base interactions energy: -210.895 where: short stacking energy: -108.275 Base-Backbone interact. energy: -0.351 local terms energy: -117.744053 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -28.564 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: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -322.333826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.333826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.701461 (E_RNA) where: Base-Base interactions energy: -213.427 where: short stacking energy: -105.881 Base-Backbone interact. energy: -0.237 local terms energy: -109.037591 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -26.834 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -225.777103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.777103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.876175 (E_RNA) where: Base-Base interactions energy: -131.256 where: short stacking energy: -69.019 Base-Backbone interact. energy: 0.407 local terms energy: -95.026953 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -8.822 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: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -229.202273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.202273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.263095 (E_RNA) where: Base-Base interactions energy: -146.852 where: short stacking energy: -81.818 Base-Backbone interact. energy: -0.266 local terms energy: -82.144849 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -4.350 tors. eta vs tors. theta energy: -14.859 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: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -242.982586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.982586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.240840 (E_RNA) where: Base-Base interactions energy: -151.553 where: short stacking energy: -82.282 Base-Backbone interact. energy: -0.537 local terms energy: -91.150847 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -18.336 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: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -207.250053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.250053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.728889 (E_RNA) where: Base-Base interactions energy: -126.277 where: short stacking energy: -70.314 Base-Backbone interact. energy: -1.187 local terms energy: -80.264841 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -15.345 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: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -389.576793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.576793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.782532 (E_RNA) where: Base-Base interactions energy: -264.935 where: short stacking energy: -128.233 Base-Backbone interact. energy: 0.053 local terms energy: -124.900701 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -30.789 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -349.764031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.764031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.774026 (E_RNA) where: Base-Base interactions energy: -233.561 where: short stacking energy: -117.379 Base-Backbone interact. energy: -0.748 local terms energy: -115.465103 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -26.179 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: 132 Temperature: 1.000000 Total energy: -342.623389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.623389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.672163 (E_RNA) where: Base-Base interactions energy: -218.067 where: short stacking energy: -104.184 Base-Backbone interact. energy: -1.393 local terms energy: -123.211866 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -28.291 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -364.566546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.566546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.696778 (E_RNA) where: Base-Base interactions energy: -249.318 where: short stacking energy: -107.448 Base-Backbone interact. energy: -0.417 local terms energy: -114.961167 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -327.003937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.003937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.062272 (E_RNA) where: Base-Base interactions energy: -222.503 where: short stacking energy: -103.650 Base-Backbone interact. energy: -0.465 local terms energy: -104.093943 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -22.433 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: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -317.655431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.655431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.825718 (E_RNA) where: Base-Base interactions energy: -199.420 where: short stacking energy: -93.280 Base-Backbone interact. energy: -1.201 local terms energy: -117.205212 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -23.091 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: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -236.961609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.961609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.135072 (E_RNA) where: Base-Base interactions energy: -138.670 where: short stacking energy: -78.546 Base-Backbone interact. energy: -2.415 local terms energy: -96.050015 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -18.629 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: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -253.605090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.605090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.694138 (E_RNA) where: Base-Base interactions energy: -143.778 where: short stacking energy: -74.818 Base-Backbone interact. energy: -0.177 local terms energy: -109.739362 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -17.847 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: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -208.232580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.232580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.269664 (E_RNA) where: Base-Base interactions energy: -114.354 where: short stacking energy: -64.428 Base-Backbone interact. energy: -0.879 local terms energy: -93.035962 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -12.590 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: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -196.647437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.647437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.055304 (E_RNA) where: Base-Base interactions energy: -107.108 where: short stacking energy: -53.874 Base-Backbone interact. energy: -0.226 local terms energy: -89.720562 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -10.256 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: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -397.021014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.021014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.037000 (E_RNA) where: Base-Base interactions energy: -269.186 where: short stacking energy: -122.994 Base-Backbone interact. energy: -2.467 local terms energy: -125.384574 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -32.495 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: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -356.326381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.326381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.381018 (E_RNA) where: Base-Base interactions energy: -229.094 where: short stacking energy: -117.268 Base-Backbone interact. energy: -2.428 local terms energy: -124.859028 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -342.273087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.273087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.330274 (E_RNA) where: Base-Base interactions energy: -224.600 where: short stacking energy: -118.139 Base-Backbone interact. energy: -1.434 local terms energy: -116.296281 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -29.512 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: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -356.287274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.287274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.397931 (E_RNA) where: Base-Base interactions energy: -240.665 where: short stacking energy: -104.965 Base-Backbone interact. energy: -0.915 local terms energy: -114.817801 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -28.643 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -348.858770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.858770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.196148 (E_RNA) where: Base-Base interactions energy: -242.374 where: short stacking energy: -103.096 Base-Backbone interact. energy: -1.178 local terms energy: -105.644311 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -24.640 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -344.534504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.534504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.549106 (E_RNA) where: Base-Base interactions energy: -225.618 where: short stacking energy: -114.841 Base-Backbone interact. energy: 0.019 local terms energy: -118.950667 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -26.830 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -230.860626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.860626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.310245 (E_RNA) where: Base-Base interactions energy: -131.098 where: short stacking energy: -81.334 Base-Backbone interact. energy: -0.219 local terms energy: -99.993177 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -22.985 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: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -219.451544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.451544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.452040 (E_RNA) where: Base-Base interactions energy: -126.472 where: short stacking energy: -69.298 Base-Backbone interact. energy: -0.368 local terms energy: -92.611743 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -9.715 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: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -211.255752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.255752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.271434 (E_RNA) where: Base-Base interactions energy: -118.913 where: short stacking energy: -63.232 Base-Backbone interact. energy: 3.357 local terms energy: -95.714815 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -13.024 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: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -193.528956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.528956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.647943 (E_RNA) where: Base-Base interactions energy: -105.485 where: short stacking energy: -52.402 Base-Backbone interact. energy: 2.069 local terms energy: -90.232022 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -11.513 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -392.688788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.688788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.688788 (E_RNA) where: Base-Base interactions energy: -259.794 where: short stacking energy: -118.674 Base-Backbone interact. energy: 0.905 local terms energy: -133.799937 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -30.735 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: 134 Temperature: 0.950000 Total energy: -364.892793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.892793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.915439 (E_RNA) where: Base-Base interactions energy: -241.142 where: short stacking energy: -121.306 Base-Backbone interact. energy: -0.936 local terms energy: -122.837098 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -31.116 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: 134 Temperature: 1.000000 Total energy: -383.092517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.092517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.192935 (E_RNA) where: Base-Base interactions energy: -260.206 where: short stacking energy: -110.365 Base-Backbone interact. energy: -0.418 local terms energy: -122.569631 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -31.705 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: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -347.124043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.124043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.438797 (E_RNA) where: Base-Base interactions energy: -224.336 where: short stacking energy: -102.577 Base-Backbone interact. energy: -1.175 local terms energy: -121.928087 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -31.090 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: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -329.482369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.482369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.594274 (E_RNA) where: Base-Base interactions energy: -227.397 where: short stacking energy: -97.547 Base-Backbone interact. energy: -2.908 local terms energy: -99.289755 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -19.477 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -320.449909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.449909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.609797 (E_RNA) where: Base-Base interactions energy: -213.158 where: short stacking energy: -100.874 Base-Backbone interact. energy: -0.217 local terms energy: -107.235038 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -21.515 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: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -223.372322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.372322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.502879 (E_RNA) where: Base-Base interactions energy: -128.348 where: short stacking energy: -65.884 Base-Backbone interact. energy: -0.860 local terms energy: -94.294607 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -11.269 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: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -218.668896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.668896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.782584 (E_RNA) where: Base-Base interactions energy: -122.939 where: short stacking energy: -71.482 Base-Backbone interact. energy: -0.044 local terms energy: -95.799432 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -15.096 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: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -212.985504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.985504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.295736 (E_RNA) where: Base-Base interactions energy: -116.750 where: short stacking energy: -62.933 Base-Backbone interact. energy: -0.305 local terms energy: -96.241031 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -12.407 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -204.733719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.733719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.733719 (E_RNA) where: Base-Base interactions energy: -124.580 where: short stacking energy: -69.440 Base-Backbone interact. energy: -0.133 local terms energy: -80.020388 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -13.104 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: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -390.634065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.634065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.893775 (E_RNA) where: Base-Base interactions energy: -264.649 where: short stacking energy: -118.277 Base-Backbone interact. energy: -0.372 local terms energy: -125.872374 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -384.082107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.082107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.130801 (E_RNA) where: Base-Base interactions energy: -254.919 where: short stacking energy: -113.681 Base-Backbone interact. energy: -0.234 local terms energy: -128.977430 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -33.703 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: 135 Temperature: 1.000000 Total energy: -355.687808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.687808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.211489 (E_RNA) where: Base-Base interactions energy: -235.494 where: short stacking energy: -126.307 Base-Backbone interact. energy: -1.126 local terms energy: -119.590723 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -341.717680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.717680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.802622 (E_RNA) where: Base-Base interactions energy: -228.974 where: short stacking energy: -118.657 Base-Backbone interact. energy: -0.165 local terms energy: -112.663535 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -29.243 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -329.903169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.903169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.153970 (E_RNA) where: Base-Base interactions energy: -218.187 where: short stacking energy: -113.314 Base-Backbone interact. energy: -0.002 local terms energy: -111.965336 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -315.187675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.187675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.319509 (E_RNA) where: Base-Base interactions energy: -203.844 where: short stacking energy: -96.907 Base-Backbone interact. energy: -0.495 local terms energy: -110.980987 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -24.311 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -226.787831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.787831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.971952 (E_RNA) where: Base-Base interactions energy: -135.772 where: short stacking energy: -76.451 Base-Backbone interact. energy: -0.895 local terms energy: -90.304776 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -11.332 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -210.781249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.781249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.806469 (E_RNA) where: Base-Base interactions energy: -128.913 where: short stacking energy: -73.039 Base-Backbone interact. energy: 0.766 local terms energy: -82.659786 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -14.308 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: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -214.860064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.860064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.195359 (E_RNA) where: Base-Base interactions energy: -121.986 where: short stacking energy: -77.053 Base-Backbone interact. energy: -0.012 local terms energy: -93.197915 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -12.691 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: 135 Temperature: 1.350000 Total energy: -200.473784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.473784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.573861 (E_RNA) where: Base-Base interactions energy: -119.497 where: short stacking energy: -66.098 Base-Backbone interact. energy: -1.567 local terms energy: -79.510102 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -18.871 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: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -398.382273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.382273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.432634 (E_RNA) where: Base-Base interactions energy: -281.094 where: short stacking energy: -115.700 Base-Backbone interact. energy: 1.143 local terms energy: -118.481233 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -386.888295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.888295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.034470 (E_RNA) where: Base-Base interactions energy: -260.208 where: short stacking energy: -119.680 Base-Backbone interact. energy: -1.110 local terms energy: -125.716444 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -30.974 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: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -344.748375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.748375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.787742 (E_RNA) where: Base-Base interactions energy: -229.253 where: short stacking energy: -108.861 Base-Backbone interact. energy: -0.397 local terms energy: -115.137475 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -28.680 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: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -331.262854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.262854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.507807 (E_RNA) where: Base-Base interactions energy: -219.608 where: short stacking energy: -93.800 Base-Backbone interact. energy: -0.244 local terms energy: -111.656142 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -24.695 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: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -322.465958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.465958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.477570 (E_RNA) where: Base-Base interactions energy: -219.106 where: short stacking energy: -108.619 Base-Backbone interact. energy: -0.175 local terms energy: -103.196226 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -25.943 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: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -272.137051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.137051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.157517 (E_RNA) where: Base-Base interactions energy: -171.500 where: short stacking energy: -82.613 Base-Backbone interact. energy: -1.551 local terms energy: -99.106053 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -13.390 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: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -236.797965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.797965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.847135 (E_RNA) where: Base-Base interactions energy: -147.532 where: short stacking energy: -79.031 Base-Backbone interact. energy: -0.432 local terms energy: -88.883651 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -17.159 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: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -222.565435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.565435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.579349 (E_RNA) where: Base-Base interactions energy: -131.519 where: short stacking energy: -73.434 Base-Backbone interact. energy: -0.156 local terms energy: -90.904348 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -11.063 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: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -210.590913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.590913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.908590 (E_RNA) where: Base-Base interactions energy: -112.366 where: short stacking energy: -64.846 Base-Backbone interact. energy: -0.114 local terms energy: -98.427976 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -18.175 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: 136 Temperature: 1.350000 Total energy: -194.676659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.676659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.855464 (E_RNA) where: Base-Base interactions energy: -120.010 where: short stacking energy: -55.871 Base-Backbone interact. energy: -0.756 local terms energy: -74.090063 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -3.711 tors. eta vs tors. theta energy: -10.131 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: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -397.884135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.884135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.984521 (E_RNA) where: Base-Base interactions energy: -267.433 where: short stacking energy: -125.747 Base-Backbone interact. energy: -1.095 local terms energy: -129.456338 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -31.683 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: 137 Temperature: 0.950000 Total energy: -384.061743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.061743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.061743 (E_RNA) where: Base-Base interactions energy: -260.956 where: short stacking energy: -118.145 Base-Backbone interact. energy: -0.410 local terms energy: -122.695633 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -34.352 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: 137 Temperature: 1.000000 Total energy: -342.499632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.499632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.645991 (E_RNA) where: Base-Base interactions energy: -225.596 where: short stacking energy: -102.450 Base-Backbone interact. energy: -1.193 local terms energy: -115.856664 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -27.037 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: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -345.262874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.262874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.272712 (E_RNA) where: Base-Base interactions energy: -225.488 where: short stacking energy: -117.841 Base-Backbone interact. energy: -0.321 local terms energy: -119.463662 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -31.674 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: 137 Temperature: 1.100000 Total energy: -327.631674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.631674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.752291 (E_RNA) where: Base-Base interactions energy: -209.261 where: short stacking energy: -105.326 Base-Backbone interact. energy: -2.607 local terms energy: -115.884385 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -30.815 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: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -277.879117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.879117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.958786 (E_RNA) where: Base-Base interactions energy: -185.296 where: short stacking energy: -81.040 Base-Backbone interact. energy: -0.121 local terms energy: -92.541376 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -16.934 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: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -215.850924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.850924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.985952 (E_RNA) where: Base-Base interactions energy: -117.316 where: short stacking energy: -63.017 Base-Backbone interact. energy: 0.664 local terms energy: -99.333396 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -17.836 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -205.334274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.334274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.421719 (E_RNA) where: Base-Base interactions energy: -126.851 where: short stacking energy: -71.067 Base-Backbone interact. energy: -0.377 local terms energy: -78.193649 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -8.049 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: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -213.219156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.219156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.331001 (E_RNA) where: Base-Base interactions energy: -125.231 where: short stacking energy: -67.504 Base-Backbone interact. energy: -0.015 local terms energy: -88.085143 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -15.648 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: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -212.067460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.067460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.191395 (E_RNA) where: Base-Base interactions energy: -114.927 where: short stacking energy: -63.586 Base-Backbone interact. energy: -1.829 local terms energy: -95.435329 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -12.612 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -386.407791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.407791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.448664 (E_RNA) where: Base-Base interactions energy: -257.955 where: short stacking energy: -115.792 Base-Backbone interact. energy: -2.794 local terms energy: -125.700201 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -30.866 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: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -363.014545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.014545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.040883 (E_RNA) where: Base-Base interactions energy: -234.900 where: short stacking energy: -108.203 Base-Backbone interact. energy: -2.480 local terms energy: -125.660508 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -29.963 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: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -338.723861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.723861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.737020 (E_RNA) where: Base-Base interactions energy: -218.748 where: short stacking energy: -102.336 Base-Backbone interact. energy: -0.012 local terms energy: -119.977585 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -26.276 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: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -338.904204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.904204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.904204 (E_RNA) where: Base-Base interactions energy: -231.357 where: short stacking energy: -115.329 Base-Backbone interact. energy: -0.721 local terms energy: -106.825719 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -30.836 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: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -330.752326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.752326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.837345 (E_RNA) where: Base-Base interactions energy: -220.156 where: short stacking energy: -105.651 Base-Backbone interact. energy: -1.337 local terms energy: -109.345155 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -27.661 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: 138 Temperature: 1.150000 Total energy: -294.181934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.181934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.289193 (E_RNA) where: Base-Base interactions energy: -206.573 where: short stacking energy: -82.567 Base-Backbone interact. energy: -0.223 local terms energy: -87.492544 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -18.448 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: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -236.713841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.713841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.762093 (E_RNA) where: Base-Base interactions energy: -136.102 where: short stacking energy: -80.280 Base-Backbone interact. energy: -0.061 local terms energy: -100.599041 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -17.428 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: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -240.674931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.674931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.801433 (E_RNA) where: Base-Base interactions energy: -150.351 where: short stacking energy: -80.652 Base-Backbone interact. energy: -0.215 local terms energy: -90.235456 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -17.114 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: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -219.892910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.892910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.161304 (E_RNA) where: Base-Base interactions energy: -123.952 where: short stacking energy: -65.587 Base-Backbone interact. energy: -0.465 local terms energy: -95.743696 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -14.271 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: 138 Temperature: 1.350000 Total energy: -213.361438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.361438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.404672 (E_RNA) where: Base-Base interactions energy: -126.240 where: short stacking energy: -77.248 Base-Backbone interact. energy: -0.587 local terms energy: -86.578436 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -12.474 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: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -383.980098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.980098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.001098 (E_RNA) where: Base-Base interactions energy: -264.174 where: short stacking energy: -124.681 Base-Backbone interact. energy: -1.877 local terms energy: -117.949236 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -32.090 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: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -362.334476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.334476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.343719 (E_RNA) where: Base-Base interactions energy: -237.412 where: short stacking energy: -121.504 Base-Backbone interact. energy: -0.432 local terms energy: -124.499759 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -352.347298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.347298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.363309 (E_RNA) where: Base-Base interactions energy: -233.847 where: short stacking energy: -104.081 Base-Backbone interact. energy: -3.652 local terms energy: -114.864539 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -27.258 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -335.635667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.635667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.870914 (E_RNA) where: Base-Base interactions energy: -224.765 where: short stacking energy: -101.384 Base-Backbone interact. energy: -1.291 local terms energy: -109.815116 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -23.142 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -329.047825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.047825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.066744 (E_RNA) where: Base-Base interactions energy: -213.551 where: short stacking energy: -102.694 Base-Backbone interact. energy: -0.041 local terms energy: -115.474288 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -28.155 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: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -312.726017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.726017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.813192 (E_RNA) where: Base-Base interactions energy: -195.239 where: short stacking energy: -86.403 Base-Backbone interact. energy: -0.315 local terms energy: -117.259272 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -21.626 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: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -237.980275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.980275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.156886 (E_RNA) where: Base-Base interactions energy: -138.385 where: short stacking energy: -74.546 Base-Backbone interact. energy: 1.504 local terms energy: -101.276188 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -13.220 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: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -223.838423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.838423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.137501 (E_RNA) where: Base-Base interactions energy: -131.872 where: short stacking energy: -67.468 Base-Backbone interact. energy: 1.275 local terms energy: -93.539986 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -17.172 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -233.023029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.023029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.028786 (E_RNA) where: Base-Base interactions energy: -148.698 where: short stacking energy: -74.739 Base-Backbone interact. energy: 0.866 local terms energy: -85.196461 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -16.032 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: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -208.508966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.508966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.799404 (E_RNA) where: Base-Base interactions energy: -120.861 where: short stacking energy: -63.428 Base-Backbone interact. energy: -0.438 local terms energy: -87.500012 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -10.896 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: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -392.661172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.661172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.691828 (E_RNA) where: Base-Base interactions energy: -263.089 where: short stacking energy: -121.775 Base-Backbone interact. energy: -2.878 local terms energy: -126.724576 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -32.996 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -362.357833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.357833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.365523 (E_RNA) where: Base-Base interactions energy: -248.055 where: short stacking energy: -109.904 Base-Backbone interact. energy: 1.296 local terms energy: -115.605571 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -28.905 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: 140 Temperature: 1.000000 Total energy: -375.363713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.363713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.518454 (E_RNA) where: Base-Base interactions energy: -263.691 where: short stacking energy: -113.446 Base-Backbone interact. energy: -0.296 local terms energy: -111.530745 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -28.751 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: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -333.706877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.706877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.732151 (E_RNA) where: Base-Base interactions energy: -223.071 where: short stacking energy: -111.173 Base-Backbone interact. energy: 0.996 local terms energy: -111.657768 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -26.713 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: 140 Temperature: 1.100000 Total energy: -324.346677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.346677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.490697 (E_RNA) where: Base-Base interactions energy: -214.728 where: short stacking energy: -90.121 Base-Backbone interact. energy: 0.257 local terms energy: -110.019916 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -293.181317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.181317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.261132 (E_RNA) where: Base-Base interactions energy: -197.457 where: short stacking energy: -78.247 Base-Backbone interact. energy: 1.560 local terms energy: -97.364284 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -16.140 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: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -221.461175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.461175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.475601 (E_RNA) where: Base-Base interactions energy: -123.670 where: short stacking energy: -71.153 Base-Backbone interact. energy: 1.598 local terms energy: -99.403436 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -14.392 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -227.983452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.983452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.395895 (E_RNA) where: Base-Base interactions energy: -131.966 where: short stacking energy: -67.623 Base-Backbone interact. energy: -0.017 local terms energy: -96.412730 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -18.955 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: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -216.179849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.179849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.211370 (E_RNA) where: Base-Base interactions energy: -127.952 where: short stacking energy: -62.363 Base-Backbone interact. energy: -0.443 local terms energy: -87.815930 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -15.670 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: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -216.660619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.660619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.703802 (E_RNA) where: Base-Base interactions energy: -119.015 where: short stacking energy: -67.711 Base-Backbone interact. energy: -0.235 local terms energy: -97.453146 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -15.666 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: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -397.042951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.042951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.123631 (E_RNA) where: Base-Base interactions energy: -266.402 where: short stacking energy: -122.984 Base-Backbone interact. energy: -2.913 local terms energy: -127.808358 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -32.941 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: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -386.148336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.148336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.448248 (E_RNA) where: Base-Base interactions energy: -264.086 where: short stacking energy: -113.583 Base-Backbone interact. energy: -0.578 local terms energy: -121.784582 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -33.627 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -347.909276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.909276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.006921 (E_RNA) where: Base-Base interactions energy: -227.879 where: short stacking energy: -109.831 Base-Backbone interact. energy: -1.280 local terms energy: -118.848380 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -30.884 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: 141 Temperature: 1.050000 Total energy: -344.099563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.099563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.162315 (E_RNA) where: Base-Base interactions energy: -221.693 where: short stacking energy: -107.733 Base-Backbone interact. energy: 0.084 local terms energy: -122.553391 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -26.709 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: 141 Temperature: 1.100000 Total energy: -343.189871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.189871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.314248 (E_RNA) where: Base-Base interactions energy: -225.736 where: short stacking energy: -114.353 Base-Backbone interact. energy: -0.344 local terms energy: -117.234241 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -28.339 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: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -306.791171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.791171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.200255 (E_RNA) where: Base-Base interactions energy: -203.026 where: short stacking energy: -93.349 Base-Backbone interact. energy: -0.515 local terms energy: -103.659060 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -253.565536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.565536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.885439 (E_RNA) where: Base-Base interactions energy: -160.938 where: short stacking energy: -88.415 Base-Backbone interact. energy: -0.158 local terms energy: -92.789022 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -18.463 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -221.291709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.291709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.419187 (E_RNA) where: Base-Base interactions energy: -127.913 where: short stacking energy: -73.291 Base-Backbone interact. energy: -0.589 local terms energy: -92.916839 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -16.616 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: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -229.038459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.038459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.233376 (E_RNA) where: Base-Base interactions energy: -136.281 where: short stacking energy: -70.714 Base-Backbone interact. energy: -0.618 local terms energy: -92.334286 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -16.894 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: 141 Temperature: 1.350000 Total energy: -196.356114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.356114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.804583 (E_RNA) where: Base-Base interactions energy: -114.490 where: short stacking energy: -63.595 Base-Backbone interact. energy: 1.688 local terms energy: -84.002665 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -8.577 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: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -389.530790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.530790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.665689 (E_RNA) where: Base-Base interactions energy: -258.057 where: short stacking energy: -115.116 Base-Backbone interact. energy: -0.413 local terms energy: -131.194820 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -31.967 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: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -385.343479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.343479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.400864 (E_RNA) where: Base-Base interactions energy: -258.720 where: short stacking energy: -116.787 Base-Backbone interact. energy: -1.812 local terms energy: -124.868873 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -34.421 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: 142 Temperature: 1.000000 Total energy: -346.597345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.597345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.696735 (E_RNA) where: Base-Base interactions energy: -224.779 where: short stacking energy: -111.403 Base-Backbone interact. energy: -1.675 local terms energy: -120.242475 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -31.298 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: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -329.971634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.971634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.971634 (E_RNA) where: Base-Base interactions energy: -213.490 where: short stacking energy: -103.775 Base-Backbone interact. energy: -0.239 local terms energy: -116.243211 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -26.485 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: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -340.185306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.185306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.296513 (E_RNA) where: Base-Base interactions energy: -223.604 where: short stacking energy: -108.101 Base-Backbone interact. energy: -0.497 local terms energy: -116.195944 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -27.219 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -310.810185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.810185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.947192 (E_RNA) where: Base-Base interactions energy: -203.719 where: short stacking energy: -98.585 Base-Backbone interact. energy: -0.010 local terms energy: -107.218450 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -21.367 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -242.925554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.925554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.130357 (E_RNA) where: Base-Base interactions energy: -149.851 where: short stacking energy: -86.899 Base-Backbone interact. energy: 1.967 local terms energy: -95.246636 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -20.223 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: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -231.534899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.534899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.634637 (E_RNA) where: Base-Base interactions energy: -138.649 where: short stacking energy: -67.224 Base-Backbone interact. energy: -0.956 local terms energy: -92.029638 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -12.878 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: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -220.538887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.538887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.564930 (E_RNA) where: Base-Base interactions energy: -138.755 where: short stacking energy: -76.443 Base-Backbone interact. energy: 0.610 local terms energy: -82.420060 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -12.947 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: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -204.560996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.560996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.603312 (E_RNA) where: Base-Base interactions energy: -130.505 where: short stacking energy: -62.571 Base-Backbone interact. energy: -0.623 local terms energy: -73.476034 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -5.020 tors. eta vs tors. theta energy: -11.574 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: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -392.784747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.784747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.835698 (E_RNA) where: Base-Base interactions energy: -264.352 where: short stacking energy: -124.262 Base-Backbone interact. energy: -1.743 local terms energy: -126.740182 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -35.049 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: 143 Temperature: 0.950000 Total energy: -381.991611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.991611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.071136 (E_RNA) where: Base-Base interactions energy: -256.050 where: short stacking energy: -116.096 Base-Backbone interact. energy: -0.658 local terms energy: -125.363541 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -32.704 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: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -350.435923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.435923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.442140 (E_RNA) where: Base-Base interactions energy: -239.837 where: short stacking energy: -109.374 Base-Backbone interact. energy: 0.452 local terms energy: -111.056912 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -22.721 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: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -341.131925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.131925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.131925 (E_RNA) where: Base-Base interactions energy: -217.748 where: short stacking energy: -108.359 Base-Backbone interact. energy: -0.293 local terms energy: -123.090695 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -30.041 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: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -320.733955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.733955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.755914 (E_RNA) where: Base-Base interactions energy: -217.927 where: short stacking energy: -101.813 Base-Backbone interact. energy: -0.736 local terms energy: -102.092997 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -23.427 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: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -318.829551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.829551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.848181 (E_RNA) where: Base-Base interactions energy: -213.488 where: short stacking energy: -104.094 Base-Backbone interact. energy: -0.577 local terms energy: -104.782773 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -25.733 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: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -236.125851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.125851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.142976 (E_RNA) where: Base-Base interactions energy: -143.194 where: short stacking energy: -75.635 Base-Backbone interact. energy: -0.118 local terms energy: -92.830505 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -16.885 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: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -235.598009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.598009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.600154 (E_RNA) where: Base-Base interactions energy: -141.307 where: short stacking energy: -82.009 Base-Backbone interact. energy: 0.082 local terms energy: -94.375002 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -23.969 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -226.796711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.796711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.829227 (E_RNA) where: Base-Base interactions energy: -133.877 where: short stacking energy: -77.413 Base-Backbone interact. energy: -0.799 local terms energy: -92.153241 where: bonds (distance) C4'-P energy: -10.924 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -22.893 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: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -210.513383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.513383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.541593 (E_RNA) where: Base-Base interactions energy: -118.892 where: short stacking energy: -57.314 Base-Backbone interact. energy: -1.479 local terms energy: -90.171159 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -11.578 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: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -389.058679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.058679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.101830 (E_RNA) where: Base-Base interactions energy: -268.725 where: short stacking energy: -119.838 Base-Backbone interact. energy: -0.520 local terms energy: -119.856984 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -30.412 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: 144 Temperature: 0.950000 Total energy: -381.098475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.098475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.127946 (E_RNA) where: Base-Base interactions energy: -261.185 where: short stacking energy: -121.176 Base-Backbone interact. energy: -1.458 local terms energy: -118.485300 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -30.194 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: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -347.441150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.441150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.528157 (E_RNA) where: Base-Base interactions energy: -232.145 where: short stacking energy: -107.893 Base-Backbone interact. energy: 0.199 local terms energy: -115.581589 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -26.316 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: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -344.648300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.648300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.784149 (E_RNA) where: Base-Base interactions energy: -223.633 where: short stacking energy: -99.323 Base-Backbone interact. energy: -3.909 local terms energy: -117.241213 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -26.365 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: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -324.509030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.509030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.558099 (E_RNA) where: Base-Base interactions energy: -209.148 where: short stacking energy: -100.804 Base-Backbone interact. energy: -0.679 local terms energy: -114.731436 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -28.071 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: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -319.062104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.062104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.345012 (E_RNA) where: Base-Base interactions energy: -209.859 where: short stacking energy: -99.742 Base-Backbone interact. energy: -0.628 local terms energy: -108.858493 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -21.965 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: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -223.105374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.105374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.482345 (E_RNA) where: Base-Base interactions energy: -126.212 where: short stacking energy: -76.158 Base-Backbone interact. energy: 0.112 local terms energy: -97.382833 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -16.289 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: 144 Temperature: 1.250000 Total energy: -217.096925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.096925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.453418 (E_RNA) where: Base-Base interactions energy: -122.274 where: short stacking energy: -58.075 Base-Backbone interact. energy: -0.072 local terms energy: -95.108022 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -9.496 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: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -216.561781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.561781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.604269 (E_RNA) where: Base-Base interactions energy: -127.813 where: short stacking energy: -67.025 Base-Backbone interact. energy: -0.641 local terms energy: -88.150482 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -14.228 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: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -201.040021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.040021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.096151 (E_RNA) where: Base-Base interactions energy: -116.125 where: short stacking energy: -65.463 Base-Backbone interact. energy: -0.312 local terms energy: -84.659484 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -7.926 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: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -392.285459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.285459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.362855 (E_RNA) where: Base-Base interactions energy: -267.651 where: short stacking energy: -121.687 Base-Backbone interact. energy: -1.316 local terms energy: -123.396136 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -30.425 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: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -382.730869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.730869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.814006 (E_RNA) where: Base-Base interactions energy: -249.983 where: short stacking energy: -115.917 Base-Backbone interact. energy: -1.405 local terms energy: -131.425728 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -35.027 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: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -344.503823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.503823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.563860 (E_RNA) where: Base-Base interactions energy: -228.171 where: short stacking energy: -110.316 Base-Backbone interact. energy: -1.803 local terms energy: -114.589491 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -30.354 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: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -338.853951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.853951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.982130 (E_RNA) where: Base-Base interactions energy: -221.129 where: short stacking energy: -106.602 Base-Backbone interact. energy: -0.230 local terms energy: -117.623663 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -28.111 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: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -325.860434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.860434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.873527 (E_RNA) where: Base-Base interactions energy: -208.899 where: short stacking energy: -109.394 Base-Backbone interact. energy: -0.535 local terms energy: -116.439466 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -328.306537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.306537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.389803 (E_RNA) where: Base-Base interactions energy: -227.060 where: short stacking energy: -96.886 Base-Backbone interact. energy: -0.008 local terms energy: -101.321712 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -24.410 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: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -247.156252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.156252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.167701 (E_RNA) where: Base-Base interactions energy: -151.359 where: short stacking energy: -83.283 Base-Backbone interact. energy: -0.224 local terms energy: -95.584358 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -14.620 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: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -225.614253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.614253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.719101 (E_RNA) where: Base-Base interactions energy: -127.475 where: short stacking energy: -74.228 Base-Backbone interact. energy: -0.355 local terms energy: -97.889490 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -18.732 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: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -226.394586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.394586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.411026 (E_RNA) where: Base-Base interactions energy: -139.364 where: short stacking energy: -83.633 Base-Backbone interact. energy: 1.399 local terms energy: -88.446205 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -15.305 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: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -214.115732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.115732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.491669 (E_RNA) where: Base-Base interactions energy: -124.944 where: short stacking energy: -77.354 Base-Backbone interact. energy: -0.008 local terms energy: -89.539534 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -20.023 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: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -395.490476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.490476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.490476 (E_RNA) where: Base-Base interactions energy: -265.232 where: short stacking energy: -128.480 Base-Backbone interact. energy: -0.750 local terms energy: -129.508442 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -33.767 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: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -375.771701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.771701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.820694 (E_RNA) where: Base-Base interactions energy: -257.612 where: short stacking energy: -111.729 Base-Backbone interact. energy: -1.591 local terms energy: -116.617144 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -26.124 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: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -348.907482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.907482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.937975 (E_RNA) where: Base-Base interactions energy: -231.353 where: short stacking energy: -109.483 Base-Backbone interact. energy: -0.190 local terms energy: -117.395273 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -29.180 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -346.238535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.238535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.318431 (E_RNA) where: Base-Base interactions energy: -223.861 where: short stacking energy: -106.554 Base-Backbone interact. energy: -0.651 local terms energy: -121.805616 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -28.025 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: 146 Temperature: 1.100000 Total energy: -332.834741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.834741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.121869 (E_RNA) where: Base-Base interactions energy: -216.838 where: short stacking energy: -97.752 Base-Backbone interact. energy: -0.128 local terms energy: -116.155568 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -30.546 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: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -309.948306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.948306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.972981 (E_RNA) where: Base-Base interactions energy: -203.112 where: short stacking energy: -93.533 Base-Backbone interact. energy: -1.075 local terms energy: -105.786374 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -22.985 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: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -217.170012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.170012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.311452 (E_RNA) where: Base-Base interactions energy: -123.141 where: short stacking energy: -75.856 Base-Backbone interact. energy: -0.580 local terms energy: -93.591058 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -18.104 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: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -200.734063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.734063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.770651 (E_RNA) where: Base-Base interactions energy: -116.252 where: short stacking energy: -52.442 Base-Backbone interact. energy: -0.260 local terms energy: -84.258586 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -11.300 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: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -211.881246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.881246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.964859 (E_RNA) where: Base-Base interactions energy: -130.288 where: short stacking energy: -74.804 Base-Backbone interact. energy: -0.119 local terms energy: -81.557999 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -12.545 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: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -200.518074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.518074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.713344 (E_RNA) where: Base-Base interactions energy: -123.332 where: short stacking energy: -71.225 Base-Backbone interact. energy: -0.111 local terms energy: -77.270278 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -5.473 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -386.873922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.873922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.122652 (E_RNA) where: Base-Base interactions energy: -264.800 where: short stacking energy: -118.855 Base-Backbone interact. energy: -1.009 local terms energy: -121.313711 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -31.972 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -358.627171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.627171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.764261 (E_RNA) where: Base-Base interactions energy: -237.981 where: short stacking energy: -116.955 Base-Backbone interact. energy: -0.996 local terms energy: -119.787780 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -359.261245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.261245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.487265 (E_RNA) where: Base-Base interactions energy: -237.809 where: short stacking energy: -117.380 Base-Backbone interact. energy: -0.582 local terms energy: -121.095856 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -30.339 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -340.951935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.951935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.984277 (E_RNA) where: Base-Base interactions energy: -233.687 where: short stacking energy: -96.241 Base-Backbone interact. energy: -0.531 local terms energy: -106.766383 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -23.843 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: 147 Temperature: 1.100000 Total energy: -334.730140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.730140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.807756 (E_RNA) where: Base-Base interactions energy: -218.948 where: short stacking energy: -106.492 Base-Backbone interact. energy: -0.441 local terms energy: -115.418839 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -24.998 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: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -311.813773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.813773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.103432 (E_RNA) where: Base-Base interactions energy: -214.726 where: short stacking energy: -94.251 Base-Backbone interact. energy: 4.555 local terms energy: -101.931915 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -17.769 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: 147 Temperature: 1.200000 Total energy: -232.143917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.143917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.407239 (E_RNA) where: Base-Base interactions energy: -137.697 where: short stacking energy: -64.853 Base-Backbone interact. energy: -0.302 local terms energy: -94.408332 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -11.614 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: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -231.158865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.158865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.541561 (E_RNA) where: Base-Base interactions energy: -132.283 where: short stacking energy: -77.561 Base-Backbone interact. energy: -0.063 local terms energy: -99.195633 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -19.705 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: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -210.660197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.660197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.946479 (E_RNA) where: Base-Base interactions energy: -129.369 where: short stacking energy: -64.512 Base-Backbone interact. energy: -0.257 local terms energy: -81.319840 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -13.286 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -212.496167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.496167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.531542 (E_RNA) where: Base-Base interactions energy: -120.204 where: short stacking energy: -66.308 Base-Backbone interact. energy: -0.452 local terms energy: -91.875743 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -18.513 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: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -360.599889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.599889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.794640 (E_RNA) where: Base-Base interactions energy: -236.439 where: short stacking energy: -110.216 Base-Backbone interact. energy: -0.930 local terms energy: -123.425755 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -380.358167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.358167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.404635 (E_RNA) where: Base-Base interactions energy: -265.329 where: short stacking energy: -113.061 Base-Backbone interact. energy: -1.995 local terms energy: -113.080796 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -25.891 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: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -355.281419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.281419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.432287 (E_RNA) where: Base-Base interactions energy: -230.700 where: short stacking energy: -114.258 Base-Backbone interact. energy: -0.080 local terms energy: -124.651946 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -30.368 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -333.966982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.966982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.988531 (E_RNA) where: Base-Base interactions energy: -219.593 where: short stacking energy: -103.820 Base-Backbone interact. energy: -1.371 local terms energy: -113.024909 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -27.600 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: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -316.798936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.798936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.895099 (E_RNA) where: Base-Base interactions energy: -205.304 where: short stacking energy: -96.181 Base-Backbone interact. energy: -0.296 local terms energy: -111.295256 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -22.498 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: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -312.987255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.987255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.003738 (E_RNA) where: Base-Base interactions energy: -203.192 where: short stacking energy: -94.951 Base-Backbone interact. energy: -0.437 local terms energy: -109.374285 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -24.065 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: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -279.094307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.094307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.118869 (E_RNA) where: Base-Base interactions energy: -181.215 where: short stacking energy: -98.802 Base-Backbone interact. energy: -0.083 local terms energy: -97.821006 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -22.536 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: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -217.656231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.656231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.927244 (E_RNA) where: Base-Base interactions energy: -125.505 where: short stacking energy: -61.125 Base-Backbone interact. energy: -0.560 local terms energy: -91.862549 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -14.721 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: 148 Temperature: 1.300000 Total energy: -212.228292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.228292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.534984 (E_RNA) where: Base-Base interactions energy: -119.524 where: short stacking energy: -72.664 Base-Backbone interact. energy: -0.407 local terms energy: -92.603679 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -13.918 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -203.286983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.286983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.795818 (E_RNA) where: Base-Base interactions energy: -115.391 where: short stacking energy: -64.708 Base-Backbone interact. energy: -0.307 local terms energy: -88.098256 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -13.427 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: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -365.148755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.148755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.209145 (E_RNA) where: Base-Base interactions energy: -237.022 where: short stacking energy: -114.868 Base-Backbone interact. energy: -0.925 local terms energy: -127.261748 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -27.958 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: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -359.851164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.851164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.084664 (E_RNA) where: Base-Base interactions energy: -244.428 where: short stacking energy: -101.529 Base-Backbone interact. energy: -0.630 local terms energy: -115.026471 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -27.751 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: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -371.962155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.962155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.038097 (E_RNA) where: Base-Base interactions energy: -252.211 where: short stacking energy: -106.855 Base-Backbone interact. energy: -1.496 local terms energy: -118.331737 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -309.313472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.313472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.339440 (E_RNA) where: Base-Base interactions energy: -191.502 where: short stacking energy: -92.605 Base-Backbone interact. energy: -0.134 local terms energy: -117.704022 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -28.245 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: 149 Temperature: 1.100000 Total energy: -321.630463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.630463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.852579 (E_RNA) where: Base-Base interactions energy: -218.733 where: short stacking energy: -102.103 Base-Backbone interact. energy: -0.795 local terms energy: -102.324459 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -25.779 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -309.294932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.294932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.332878 (E_RNA) where: Base-Base interactions energy: -199.479 where: short stacking energy: -87.875 Base-Backbone interact. energy: -0.817 local terms energy: -109.037452 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -16.982 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: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -280.714190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.714190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.361689 (E_RNA) where: Base-Base interactions energy: -179.759 where: short stacking energy: -100.046 Base-Backbone interact. energy: -0.522 local terms energy: -101.080687 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -227.824430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.824430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.006189 (E_RNA) where: Base-Base interactions energy: -130.391 where: short stacking energy: -73.540 Base-Backbone interact. energy: -0.691 local terms energy: -96.923833 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -19.316 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -233.116995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.116995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.283149 (E_RNA) where: Base-Base interactions energy: -138.764 where: short stacking energy: -75.703 Base-Backbone interact. energy: -0.287 local terms energy: -94.231974 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -20.882 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: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -194.924409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.924409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.988535 (E_RNA) where: Base-Base interactions energy: -117.630 where: short stacking energy: -58.025 Base-Backbone interact. energy: -0.926 local terms energy: -76.432458 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -7.937 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: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -376.421339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.421339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.498325 (E_RNA) where: Base-Base interactions energy: -253.722 where: short stacking energy: -109.225 Base-Backbone interact. energy: 0.054 local terms energy: -122.830176 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -31.740 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: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -354.679768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.679768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.681126 (E_RNA) where: Base-Base interactions energy: -233.844 where: short stacking energy: -115.173 Base-Backbone interact. energy: -0.325 local terms energy: -120.512039 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -380.850998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.850998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.068318 (E_RNA) where: Base-Base interactions energy: -257.154 where: short stacking energy: -116.886 Base-Backbone interact. energy: -1.894 local terms energy: -122.020680 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -31.797 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: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -312.109175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.109175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.186408 (E_RNA) where: Base-Base interactions energy: -199.536 where: short stacking energy: -95.622 Base-Backbone interact. energy: -0.873 local terms energy: -111.777386 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -28.787 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: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -341.216446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.216446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.265745 (E_RNA) where: Base-Base interactions energy: -236.721 where: short stacking energy: -98.542 Base-Backbone interact. energy: 1.205 local terms energy: -105.749854 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -22.342 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: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -323.953311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.953311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.955867 (E_RNA) where: Base-Base interactions energy: -214.556 where: short stacking energy: -101.153 Base-Backbone interact. energy: -1.811 local terms energy: -107.589043 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -23.574 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: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -244.137360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.137360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.149684 (E_RNA) where: Base-Base interactions energy: -145.066 where: short stacking energy: -77.649 Base-Backbone interact. energy: -0.786 local terms energy: -98.297945 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -22.514 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: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -238.630683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.630683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.229189 (E_RNA) where: Base-Base interactions energy: -146.356 where: short stacking energy: -80.590 Base-Backbone interact. energy: -0.451 local terms energy: -92.422361 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -16.111 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -217.269284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.269284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.586023 (E_RNA) where: Base-Base interactions energy: -137.427 where: short stacking energy: -82.734 Base-Backbone interact. energy: 0.790 local terms energy: -80.949383 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -14.088 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -224.174670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.174670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.194235 (E_RNA) where: Base-Base interactions energy: -117.348 where: short stacking energy: -60.938 Base-Backbone interact. energy: -0.171 local terms energy: -106.675531 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -20.239 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: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -366.603531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.603531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.635068 (E_RNA) where: Base-Base interactions energy: -244.642 where: short stacking energy: -115.167 Base-Backbone interact. energy: -1.963 local terms energy: -120.029987 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -393.019626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.019626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.097606 (E_RNA) where: Base-Base interactions energy: -271.432 where: short stacking energy: -121.004 Base-Backbone interact. energy: -0.501 local terms energy: -121.165198 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -32.717 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: 151 Temperature: 1.000000 Total energy: -340.217357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.217357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.247664 (E_RNA) where: Base-Base interactions energy: -228.580 where: short stacking energy: -109.119 Base-Backbone interact. energy: -0.773 local terms energy: -110.895146 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -29.065 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -333.831434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.831434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.851241 (E_RNA) where: Base-Base interactions energy: -221.670 where: short stacking energy: -106.683 Base-Backbone interact. energy: -0.312 local terms energy: -111.868369 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -26.556 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: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -306.225990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.225990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.267466 (E_RNA) where: Base-Base interactions energy: -202.235 where: short stacking energy: -108.399 Base-Backbone interact. energy: -0.117 local terms energy: -103.915225 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -26.302 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: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -319.085434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.085434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.109350 (E_RNA) where: Base-Base interactions energy: -211.278 where: short stacking energy: -89.715 Base-Backbone interact. energy: -2.185 local terms energy: -105.646304 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -18.444 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: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -245.759060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.759060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.807174 (E_RNA) where: Base-Base interactions energy: -144.283 where: short stacking energy: -83.587 Base-Backbone interact. energy: -0.979 local terms energy: -100.544225 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -209.125389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.125389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.304032 (E_RNA) where: Base-Base interactions energy: -116.881 where: short stacking energy: -63.588 Base-Backbone interact. energy: -0.650 local terms energy: -91.772969 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -16.716 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -233.878936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.878936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.956131 (E_RNA) where: Base-Base interactions energy: -142.975 where: short stacking energy: -75.489 Base-Backbone interact. energy: -0.104 local terms energy: -90.877311 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -18.945 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: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -219.532108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.532108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.602200 (E_RNA) where: Base-Base interactions energy: -130.764 where: short stacking energy: -73.946 Base-Backbone interact. energy: -0.292 local terms energy: -88.545511 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -16.622 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: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -391.902424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.902424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.971117 (E_RNA) where: Base-Base interactions energy: -271.723 where: short stacking energy: -126.481 Base-Backbone interact. energy: -3.297 local terms energy: -116.951024 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -360.478344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.478344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.605787 (E_RNA) where: Base-Base interactions energy: -243.077 where: short stacking energy: -110.764 Base-Backbone interact. energy: -0.286 local terms energy: -117.243486 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -33.888 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: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -354.055512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.055512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.252833 (E_RNA) where: Base-Base interactions energy: -223.233 where: short stacking energy: -107.394 Base-Backbone interact. energy: -0.013 local terms energy: -131.007137 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -35.548 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: 152 Temperature: 1.050000 Total energy: -340.827300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.827300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.863900 (E_RNA) where: Base-Base interactions energy: -231.299 where: short stacking energy: -110.418 Base-Backbone interact. energy: -2.148 local terms energy: -107.416662 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -27.288 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: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -319.454388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.454388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.532394 (E_RNA) where: Base-Base interactions energy: -211.117 where: short stacking energy: -92.670 Base-Backbone interact. energy: -0.937 local terms energy: -107.478477 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -25.564 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: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -307.637026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.637026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.666248 (E_RNA) where: Base-Base interactions energy: -211.678 where: short stacking energy: -94.741 Base-Backbone interact. energy: -1.338 local terms energy: -94.650053 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -22.349 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: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -232.942870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.942870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.017306 (E_RNA) where: Base-Base interactions energy: -129.579 where: short stacking energy: -73.990 Base-Backbone interact. energy: -0.111 local terms energy: -103.327235 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -12.797 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: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -214.373642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.373642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.373642 (E_RNA) where: Base-Base interactions energy: -122.518 where: short stacking energy: -74.619 Base-Backbone interact. energy: -0.391 local terms energy: -91.465048 where: bonds (distance) C4'-P energy: -10.584 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -21.152 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: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -208.206937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.206937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.261862 (E_RNA) where: Base-Base interactions energy: -122.896 where: short stacking energy: -66.648 Base-Backbone interact. energy: -0.690 local terms energy: -84.676442 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -5.729 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: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -203.651605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.651605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.957607 (E_RNA) where: Base-Base interactions energy: -121.114 where: short stacking energy: -62.728 Base-Backbone interact. energy: -0.903 local terms energy: -81.940419 where: bonds (distance) C4'-P energy: -9.521 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -10.903 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: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -393.716621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.716621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.716621 (E_RNA) where: Base-Base interactions energy: -263.328 where: short stacking energy: -118.414 Base-Backbone interact. energy: -1.996 local terms energy: -128.393134 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -34.527 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: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -365.316029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.316029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.319515 (E_RNA) where: Base-Base interactions energy: -240.230 where: short stacking energy: -116.646 Base-Backbone interact. energy: -0.514 local terms energy: -124.575383 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -28.226 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: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -342.266790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.266790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.448663 (E_RNA) where: Base-Base interactions energy: -224.807 where: short stacking energy: -112.335 Base-Backbone interact. energy: -0.647 local terms energy: -116.994759 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -29.852 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: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -336.567763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.567763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.778943 (E_RNA) where: Base-Base interactions energy: -225.737 where: short stacking energy: -103.593 Base-Backbone interact. energy: 1.497 local terms energy: -112.539303 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -25.976 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: 153 Temperature: 1.100000 Total energy: -341.347401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.347401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.591700 (E_RNA) where: Base-Base interactions energy: -233.027 where: short stacking energy: -109.600 Base-Backbone interact. energy: -0.472 local terms energy: -108.092428 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -28.022 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -309.635269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.635269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.902278 (E_RNA) where: Base-Base interactions energy: -207.807 where: short stacking energy: -93.979 Base-Backbone interact. energy: 0.093 local terms energy: -102.188747 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -24.480 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: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -233.316398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.316398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.732379 (E_RNA) where: Base-Base interactions energy: -142.609 where: short stacking energy: -93.380 Base-Backbone interact. energy: -0.221 local terms energy: -90.902919 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -17.264 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -208.093643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.093643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.212906 (E_RNA) where: Base-Base interactions energy: -126.492 where: short stacking energy: -66.021 Base-Backbone interact. energy: -0.047 local terms energy: -81.674062 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -1.916 tors. eta vs tors. theta energy: -17.150 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: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -207.560372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.560372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.717778 (E_RNA) where: Base-Base interactions energy: -118.826 where: short stacking energy: -71.436 Base-Backbone interact. energy: -0.748 local terms energy: -88.144323 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -13.709 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: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -210.182832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.182832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.401946 (E_RNA) where: Base-Base interactions energy: -130.092 where: short stacking energy: -68.542 Base-Backbone interact. energy: 0.336 local terms energy: -80.645803 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -11.013 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: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -373.664444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.664444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.737065 (E_RNA) where: Base-Base interactions energy: -249.075 where: short stacking energy: -119.074 Base-Backbone interact. energy: -1.763 local terms energy: -122.898728 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -29.564 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: 154 Temperature: 0.950000 Total energy: -384.617635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.617635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.682597 (E_RNA) where: Base-Base interactions energy: -263.539 where: short stacking energy: -116.270 Base-Backbone interact. energy: -0.597 local terms energy: -120.546794 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -29.750 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -334.100547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.100547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.121540 (E_RNA) where: Base-Base interactions energy: -227.392 where: short stacking energy: -107.577 Base-Backbone interact. energy: -1.298 local terms energy: -105.431879 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -334.000007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.000007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.000007 (E_RNA) where: Base-Base interactions energy: -217.633 where: short stacking energy: -103.681 Base-Backbone interact. energy: -0.827 local terms energy: -115.540199 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -27.035 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: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -301.936698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.936698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.133348 (E_RNA) where: Base-Base interactions energy: -202.866 where: short stacking energy: -103.934 Base-Backbone interact. energy: -1.004 local terms energy: -98.263054 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -25.323 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: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -334.427314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.427314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.673918 (E_RNA) where: Base-Base interactions energy: -224.213 where: short stacking energy: -118.860 Base-Backbone interact. energy: -0.240 local terms energy: -110.220692 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -28.348 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: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -232.348126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.348126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.413793 (E_RNA) where: Base-Base interactions energy: -135.758 where: short stacking energy: -82.207 Base-Backbone interact. energy: -1.319 local terms energy: -95.336751 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -12.443 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -215.505882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.505882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.739492 (E_RNA) where: Base-Base interactions energy: -135.795 where: short stacking energy: -66.432 Base-Backbone interact. energy: -0.310 local terms energy: -79.634697 where: bonds (distance) C4'-P energy: -9.403 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -9.675 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: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -206.829706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.829706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.849053 (E_RNA) where: Base-Base interactions energy: -115.745 where: short stacking energy: -59.827 Base-Backbone interact. energy: 0.829 local terms energy: -91.932888 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -9.044 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: 154 Temperature: 1.350000 Total energy: -212.136840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.136840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.176916 (E_RNA) where: Base-Base interactions energy: -134.545 where: short stacking energy: -66.655 Base-Backbone interact. energy: -0.205 local terms energy: -77.426806 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -7.779 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: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -367.866028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.866028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.981229 (E_RNA) where: Base-Base interactions energy: -250.928 where: short stacking energy: -122.896 Base-Backbone interact. energy: -0.387 local terms energy: -116.666023 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -16.434 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: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -389.935549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.935549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.175597 (E_RNA) where: Base-Base interactions energy: -263.047 where: short stacking energy: -115.280 Base-Backbone interact. energy: -0.559 local terms energy: -126.569193 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -34.476 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: 155 Temperature: 1.000000 Total energy: -344.361432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.361432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.439021 (E_RNA) where: Base-Base interactions energy: -221.572 where: short stacking energy: -108.956 Base-Backbone interact. energy: -0.558 local terms energy: -122.309293 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -27.256 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: 155 Temperature: 1.050000 Total energy: -327.216804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.216804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.329502 (E_RNA) where: Base-Base interactions energy: -219.146 where: short stacking energy: -100.808 Base-Backbone interact. energy: -0.867 local terms energy: -107.316722 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -22.993 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -319.114349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.114349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.121591 (E_RNA) where: Base-Base interactions energy: -210.049 where: short stacking energy: -97.035 Base-Backbone interact. energy: -0.144 local terms energy: -108.928537 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -26.678 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: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -337.656619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.656619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.665240 (E_RNA) where: Base-Base interactions energy: -219.886 where: short stacking energy: -116.173 Base-Backbone interact. energy: -1.142 local terms energy: -116.637175 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -33.329 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: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -229.429095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.429095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.732718 (E_RNA) where: Base-Base interactions energy: -130.651 where: short stacking energy: -75.519 Base-Backbone interact. energy: -1.853 local terms energy: -97.229391 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -14.105 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -234.967146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.967146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.015424 (E_RNA) where: Base-Base interactions energy: -129.228 where: short stacking energy: -76.327 Base-Backbone interact. energy: -0.051 local terms energy: -105.736021 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -19.516 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: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -199.205949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.205949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.600087 (E_RNA) where: Base-Base interactions energy: -114.837 where: short stacking energy: -56.982 Base-Backbone interact. energy: -0.080 local terms energy: -84.683500 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -10.842 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -195.924893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.924893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.984839 (E_RNA) where: Base-Base interactions energy: -119.377 where: short stacking energy: -60.233 Base-Backbone interact. energy: -1.108 local terms energy: -75.499720 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -14.587 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -8.841 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: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -395.318245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.318245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.393442 (E_RNA) where: Base-Base interactions energy: -274.867 where: short stacking energy: -125.234 Base-Backbone interact. energy: -0.886 local terms energy: -119.640726 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -369.269752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.269752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.324436 (E_RNA) where: Base-Base interactions energy: -256.567 where: short stacking energy: -125.446 Base-Backbone interact. energy: -1.563 local terms energy: -111.194385 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -25.839 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -349.428176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.428176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.568183 (E_RNA) where: Base-Base interactions energy: -237.051 where: short stacking energy: -115.134 Base-Backbone interact. energy: -1.213 local terms energy: -111.304144 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -27.067 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: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -335.957388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.957388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.209328 (E_RNA) where: Base-Base interactions energy: -218.101 where: short stacking energy: -103.048 Base-Backbone interact. energy: -2.190 local terms energy: -115.918671 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -25.394 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -328.285287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.285287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.585487 (E_RNA) where: Base-Base interactions energy: -208.207 where: short stacking energy: -95.829 Base-Backbone interact. energy: -0.477 local terms energy: -119.900930 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -23.533 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: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -315.770097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.770097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.770097 (E_RNA) where: Base-Base interactions energy: -208.596 where: short stacking energy: -93.064 Base-Backbone interact. energy: -1.350 local terms energy: -105.824612 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -25.657 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: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -233.372011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.372011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.517204 (E_RNA) where: Base-Base interactions energy: -139.828 where: short stacking energy: -80.220 Base-Backbone interact. energy: 0.557 local terms energy: -94.246985 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -17.251 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -241.553307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.553307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.583996 (E_RNA) where: Base-Base interactions energy: -147.068 where: short stacking energy: -89.030 Base-Backbone interact. energy: -1.046 local terms energy: -93.470832 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -17.562 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: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -207.758099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.758099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.842814 (E_RNA) where: Base-Base interactions energy: -124.545 where: short stacking energy: -66.804 Base-Backbone interact. energy: 4.641 local terms energy: -87.938927 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -12.463 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: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -187.102572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.102572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.699739 (E_RNA) where: Base-Base interactions energy: -109.293 where: short stacking energy: -63.819 Base-Backbone interact. energy: -0.400 local terms energy: -78.006409 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -11.685 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: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -392.738633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.738633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.772670 (E_RNA) where: Base-Base interactions energy: -270.435 where: short stacking energy: -115.528 Base-Backbone interact. energy: -0.354 local terms energy: -121.984040 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -28.750 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -362.436799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.436799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.586145 (E_RNA) where: Base-Base interactions energy: -239.488 where: short stacking energy: -115.719 Base-Backbone interact. energy: -0.232 local terms energy: -122.866561 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -31.051 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -353.918054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.918054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.931393 (E_RNA) where: Base-Base interactions energy: -240.221 where: short stacking energy: -103.729 Base-Backbone interact. energy: -0.472 local terms energy: -113.238576 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -25.242 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: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -333.790434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.790434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.913027 (E_RNA) where: Base-Base interactions energy: -220.192 where: short stacking energy: -109.946 Base-Backbone interact. energy: -1.072 local terms energy: -112.649593 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -26.411 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: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -331.526624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.526624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.526624 (E_RNA) where: Base-Base interactions energy: -221.459 where: short stacking energy: -102.373 Base-Backbone interact. energy: -1.141 local terms energy: -108.927009 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -28.540 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: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -314.942911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.942911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.147554 (E_RNA) where: Base-Base interactions energy: -206.994 where: short stacking energy: -101.612 Base-Backbone interact. energy: -0.499 local terms energy: -107.654445 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -19.717 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: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -231.176626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.176626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.206798 (E_RNA) where: Base-Base interactions energy: -136.549 where: short stacking energy: -88.971 Base-Backbone interact. energy: -0.057 local terms energy: -94.600627 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -21.320 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -216.520365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.520365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.764320 (E_RNA) where: Base-Base interactions energy: -123.606 where: short stacking energy: -72.270 Base-Backbone interact. energy: -1.255 local terms energy: -91.904022 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -11.945 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -212.009197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.009197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.641043 (E_RNA) where: Base-Base interactions energy: -127.550 where: short stacking energy: -69.988 Base-Backbone interact. energy: -1.484 local terms energy: -83.606667 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -12.975 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: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -217.184199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.184199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.239390 (E_RNA) where: Base-Base interactions energy: -127.692 where: short stacking energy: -74.907 Base-Backbone interact. energy: 1.003 local terms energy: -90.550537 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -18.155 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -386.394912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.394912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.442070 (E_RNA) where: Base-Base interactions energy: -258.748 where: short stacking energy: -115.717 Base-Backbone interact. energy: -1.833 local terms energy: -125.861074 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -33.739 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: 158 Temperature: 0.950000 Total energy: -354.354368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.354368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.383626 (E_RNA) where: Base-Base interactions energy: -240.704 where: short stacking energy: -111.705 Base-Backbone interact. energy: -1.169 local terms energy: -112.510795 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -25.382 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: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -351.805774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.805774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.853182 (E_RNA) where: Base-Base interactions energy: -233.509 where: short stacking energy: -111.969 Base-Backbone interact. energy: -0.317 local terms energy: -118.027496 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -31.993 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: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -332.376281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.376281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.376281 (E_RNA) where: Base-Base interactions energy: -226.879 where: short stacking energy: -101.466 Base-Backbone interact. energy: -0.339 local terms energy: -105.158459 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -23.299 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: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -322.428985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.428985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.485390 (E_RNA) where: Base-Base interactions energy: -205.938 where: short stacking energy: -98.226 Base-Backbone interact. energy: -1.865 local terms energy: -114.681682 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -28.408 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: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -324.981634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.981634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.998954 (E_RNA) where: Base-Base interactions energy: -223.309 where: short stacking energy: -107.025 Base-Backbone interact. energy: -2.004 local terms energy: -99.685571 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -22.086 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -234.782973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.782973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.816575 (E_RNA) where: Base-Base interactions energy: -142.267 where: short stacking energy: -73.691 Base-Backbone interact. energy: -1.321 local terms energy: -91.228696 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -242.022931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.022931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.140745 (E_RNA) where: Base-Base interactions energy: -145.461 where: short stacking energy: -78.549 Base-Backbone interact. energy: -0.751 local terms energy: -95.928974 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -20.212 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: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -213.811462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.811462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.829436 (E_RNA) where: Base-Base interactions energy: -125.908 where: short stacking energy: -69.099 Base-Backbone interact. energy: -0.183 local terms energy: -87.738791 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -14.421 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: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -201.681439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.681439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.562271 (E_RNA) where: Base-Base interactions energy: -118.988 where: short stacking energy: -73.607 Base-Backbone interact. energy: -0.199 local terms energy: -83.375160 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -6.239 tors. eta vs tors. theta energy: -9.544 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -389.657368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.657368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.822927 (E_RNA) where: Base-Base interactions energy: -263.491 where: short stacking energy: -123.142 Base-Backbone interact. energy: -0.986 local terms energy: -125.346626 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -32.587 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: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -360.803195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.803195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.039781 (E_RNA) where: Base-Base interactions energy: -241.179 where: short stacking energy: -124.239 Base-Backbone interact. energy: -0.286 local terms energy: -119.575194 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -354.165252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.165252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.196204 (E_RNA) where: Base-Base interactions energy: -235.121 where: short stacking energy: -119.374 Base-Backbone interact. energy: -0.726 local terms energy: -118.349537 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -33.681 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: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -318.114705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.114705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.402290 (E_RNA) where: Base-Base interactions energy: -210.244 where: short stacking energy: -91.855 Base-Backbone interact. energy: -0.631 local terms energy: -107.527533 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -18.849 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: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -340.476480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.476480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.532209 (E_RNA) where: Base-Base interactions energy: -230.129 where: short stacking energy: -114.565 Base-Backbone interact. energy: -0.329 local terms energy: -110.073638 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -23.111 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: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -317.552662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.552662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.583035 (E_RNA) where: Base-Base interactions energy: -209.459 where: short stacking energy: -95.377 Base-Backbone interact. energy: 4.721 local terms energy: -112.845354 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -28.817 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: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -264.918418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.918418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.918418 (E_RNA) where: Base-Base interactions energy: -155.397 where: short stacking energy: -80.512 Base-Backbone interact. energy: 0.108 local terms energy: -109.628804 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -25.446 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: 159 Temperature: 1.250000 Total energy: -251.646920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.646920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.150848 (E_RNA) where: Base-Base interactions energy: -166.049 where: short stacking energy: -80.209 Base-Backbone interact. energy: -0.180 local terms energy: -85.921648 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -14.683 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: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -222.926822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.926822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.983305 (E_RNA) where: Base-Base interactions energy: -144.758 where: short stacking energy: -75.879 Base-Backbone interact. energy: 3.803 local terms energy: -82.028114 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -9.469 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: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -186.572294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.572294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.637733 (E_RNA) where: Base-Base interactions energy: -116.105 where: short stacking energy: -55.458 Base-Backbone interact. energy: -0.267 local terms energy: -70.265554 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -12.494 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -12.768 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: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -390.237737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.237737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.237737 (E_RNA) where: Base-Base interactions energy: -269.498 where: short stacking energy: -126.658 Base-Backbone interact. energy: -0.181 local terms energy: -120.558671 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -31.326 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: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -365.715036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.715036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.791251 (E_RNA) where: Base-Base interactions energy: -237.083 where: short stacking energy: -120.317 Base-Backbone interact. energy: -1.129 local terms energy: -127.579607 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -33.142 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: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -336.330190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.330190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.367843 (E_RNA) where: Base-Base interactions energy: -215.901 where: short stacking energy: -105.170 Base-Backbone interact. energy: -1.790 local terms energy: -118.677032 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -28.218 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: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -356.220361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.220361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.292344 (E_RNA) where: Base-Base interactions energy: -241.012 where: short stacking energy: -121.751 Base-Backbone interact. energy: -0.479 local terms energy: -114.801809 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -29.089 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: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -325.213237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.213237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.252420 (E_RNA) where: Base-Base interactions energy: -215.554 where: short stacking energy: -100.642 Base-Backbone interact. energy: -0.143 local terms energy: -109.555417 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -28.573 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: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -319.897344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.897344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.026133 (E_RNA) where: Base-Base interactions energy: -214.251 where: short stacking energy: -101.822 Base-Backbone interact. energy: -1.327 local terms energy: -104.448345 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -241.613734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.613734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.656109 (E_RNA) where: Base-Base interactions energy: -155.148 where: short stacking energy: -77.492 Base-Backbone interact. energy: -0.501 local terms energy: -86.007289 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -9.416 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: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -284.517690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.517690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.929683 (E_RNA) where: Base-Base interactions energy: -178.736 where: short stacking energy: -84.719 Base-Backbone interact. energy: -1.076 local terms energy: -105.117158 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -18.131 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: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -202.688709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.688709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.765783 (E_RNA) where: Base-Base interactions energy: -115.526 where: short stacking energy: -58.989 Base-Backbone interact. energy: -0.398 local terms energy: -86.841446 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -11.554 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: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -215.659134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.659134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.868524 (E_RNA) where: Base-Base interactions energy: -119.848 where: short stacking energy: -62.858 Base-Backbone interact. energy: -0.354 local terms energy: -95.666048 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -14.164 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: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -392.831985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.831985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.998095 (E_RNA) where: Base-Base interactions energy: -264.171 where: short stacking energy: -125.698 Base-Backbone interact. energy: -0.621 local terms energy: -128.206136 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -33.632 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: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -358.952008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.952008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.969362 (E_RNA) where: Base-Base interactions energy: -241.085 where: short stacking energy: -106.130 Base-Backbone interact. energy: -0.672 local terms energy: -117.212854 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -29.357 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: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -347.634506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.634506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.834349 (E_RNA) where: Base-Base interactions energy: -219.725 where: short stacking energy: -103.003 Base-Backbone interact. energy: -0.459 local terms energy: -127.650459 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -32.944 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: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -347.425406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.425406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.448241 (E_RNA) where: Base-Base interactions energy: -229.591 where: short stacking energy: -100.070 Base-Backbone interact. energy: -0.601 local terms energy: -117.255750 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -28.448 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: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -326.433285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.433285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.453007 (E_RNA) where: Base-Base interactions energy: -222.559 where: short stacking energy: -110.934 Base-Backbone interact. energy: -1.351 local terms energy: -102.543311 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -26.621 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: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -315.386529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.386529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.879656 (E_RNA) where: Base-Base interactions energy: -207.103 where: short stacking energy: -103.678 Base-Backbone interact. energy: -1.032 local terms energy: -107.744445 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -26.463 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -228.048451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.048451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.182440 (E_RNA) where: Base-Base interactions energy: -128.323 where: short stacking energy: -73.635 Base-Backbone interact. energy: -0.090 local terms energy: -99.769360 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -15.401 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: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -300.353124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.353124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.376198 (E_RNA) where: Base-Base interactions energy: -192.023 where: short stacking energy: -90.397 Base-Backbone interact. energy: -1.408 local terms energy: -106.945297 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -28.803 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: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -218.287566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.287566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.763644 (E_RNA) where: Base-Base interactions energy: -130.960 where: short stacking energy: -73.798 Base-Backbone interact. energy: 1.904 local terms energy: -89.708280 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -12.926 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: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -217.354695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.354695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.466215 (E_RNA) where: Base-Base interactions energy: -128.202 where: short stacking energy: -76.162 Base-Backbone interact. energy: 0.079 local terms energy: -89.343869 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -16.502 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: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -385.560459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.560459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.732247 (E_RNA) where: Base-Base interactions energy: -270.689 where: short stacking energy: -121.368 Base-Backbone interact. energy: -1.125 local terms energy: -113.918041 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -28.366 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: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -363.500153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.500153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.704112 (E_RNA) where: Base-Base interactions energy: -238.995 where: short stacking energy: -116.029 Base-Backbone interact. energy: -0.083 local terms energy: -124.626118 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -31.759 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: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -374.116246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.116246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.116246 (E_RNA) where: Base-Base interactions energy: -254.604 where: short stacking energy: -111.266 Base-Backbone interact. energy: -0.250 local terms energy: -119.263052 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -27.968 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: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -349.498544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.498544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.522854 (E_RNA) where: Base-Base interactions energy: -225.408 where: short stacking energy: -107.818 Base-Backbone interact. energy: -0.791 local terms energy: -123.323469 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -27.304 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: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -334.663053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.663053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.705019 (E_RNA) where: Base-Base interactions energy: -221.652 where: short stacking energy: -113.157 Base-Backbone interact. energy: -1.047 local terms energy: -112.005826 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -21.573 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: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -308.982915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.982915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.340490 (E_RNA) where: Base-Base interactions energy: -208.048 where: short stacking energy: -92.235 Base-Backbone interact. energy: 0.346 local terms energy: -101.638277 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -308.056790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.056790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.620724 (E_RNA) where: Base-Base interactions energy: -202.383 where: short stacking energy: -105.169 Base-Backbone interact. energy: -0.438 local terms energy: -105.800235 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -26.551 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -207.185819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.185819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.227387 (E_RNA) where: Base-Base interactions energy: -127.978 where: short stacking energy: -60.248 Base-Backbone interact. energy: -0.134 local terms energy: -79.115652 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -8.646 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: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -230.282538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.282538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.292349 (E_RNA) where: Base-Base interactions energy: -145.800 where: short stacking energy: -81.471 Base-Backbone interact. energy: -1.436 local terms energy: -83.055651 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -16.660 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: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -201.278375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.278375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.464099 (E_RNA) where: Base-Base interactions energy: -128.392 where: short stacking energy: -73.041 Base-Backbone interact. energy: -0.169 local terms energy: -72.902754 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -1.453 tors. eta vs tors. theta energy: -12.074 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: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -399.686799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.686799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.686799 (E_RNA) where: Base-Base interactions energy: -268.531 where: short stacking energy: -116.333 Base-Backbone interact. energy: -3.666 local terms energy: -127.489752 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -29.085 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: 163 Temperature: 0.950000 Total energy: -373.510750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.510750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.542617 (E_RNA) where: Base-Base interactions energy: -263.415 where: short stacking energy: -113.628 Base-Backbone interact. energy: 0.608 local terms energy: -110.736082 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -29.758 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: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -359.484794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.484794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.507072 (E_RNA) where: Base-Base interactions energy: -238.909 where: short stacking energy: -111.553 Base-Backbone interact. energy: 0.783 local terms energy: -121.381375 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -32.830 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -335.153068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.153068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.326571 (E_RNA) where: Base-Base interactions energy: -229.205 where: short stacking energy: -110.712 Base-Backbone interact. energy: -0.791 local terms energy: -105.330288 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -24.416 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: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -339.965343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.965343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.011463 (E_RNA) where: Base-Base interactions energy: -229.926 where: short stacking energy: -103.169 Base-Backbone interact. energy: -0.407 local terms energy: -109.677583 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -30.612 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -317.938247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.938247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.938247 (E_RNA) where: Base-Base interactions energy: -209.636 where: short stacking energy: -96.429 Base-Backbone interact. energy: -1.096 local terms energy: -107.206765 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -23.665 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: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -308.411718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.411718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.422924 (E_RNA) where: Base-Base interactions energy: -196.937 where: short stacking energy: -98.908 Base-Backbone interact. energy: -0.002 local terms energy: -111.484231 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -30.891 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: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -246.596995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.596995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.743111 (E_RNA) where: Base-Base interactions energy: -145.969 where: short stacking energy: -69.855 Base-Backbone interact. energy: -0.759 local terms energy: -100.015263 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -20.222 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -216.062816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.062816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.194096 (E_RNA) where: Base-Base interactions energy: -113.587 where: short stacking energy: -59.889 Base-Backbone interact. energy: -0.467 local terms energy: -102.139653 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -15.322 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: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -206.926181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.926181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.946300 (E_RNA) where: Base-Base interactions energy: -126.121 where: short stacking energy: -68.920 Base-Backbone interact. energy: -1.085 local terms energy: -79.739805 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -14.449 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: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -392.506602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.506602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.745577 (E_RNA) where: Base-Base interactions energy: -261.831 where: short stacking energy: -124.352 Base-Backbone interact. energy: -0.382 local terms energy: -130.532277 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -34.053 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: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -377.381632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.381632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.435706 (E_RNA) where: Base-Base interactions energy: -252.367 where: short stacking energy: -112.872 Base-Backbone interact. energy: -0.617 local terms energy: -124.451126 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -28.742 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: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -342.269000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.269000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.350564 (E_RNA) where: Base-Base interactions energy: -227.976 where: short stacking energy: -109.831 Base-Backbone interact. energy: -0.472 local terms energy: -113.902641 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -27.071 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: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -345.653707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.653707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.749725 (E_RNA) where: Base-Base interactions energy: -236.455 where: short stacking energy: -105.778 Base-Backbone interact. energy: -0.590 local terms energy: -108.704410 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -333.368622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.368622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.368622 (E_RNA) where: Base-Base interactions energy: -231.109 where: short stacking energy: -119.168 Base-Backbone interact. energy: -0.490 local terms energy: -101.769632 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -24.228 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: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -317.402169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.402169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.402169 (E_RNA) where: Base-Base interactions energy: -212.520 where: short stacking energy: -103.467 Base-Backbone interact. energy: -1.635 local terms energy: -103.246891 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -28.320 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: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -302.627103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.627103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.685191 (E_RNA) where: Base-Base interactions energy: -203.743 where: short stacking energy: -103.419 Base-Backbone interact. energy: 0.254 local terms energy: -99.196389 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -22.624 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: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -217.479717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.479717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.567700 (E_RNA) where: Base-Base interactions energy: -129.107 where: short stacking energy: -72.484 Base-Backbone interact. energy: -0.325 local terms energy: -88.136402 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -19.050 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: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -223.257031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.257031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.319122 (E_RNA) where: Base-Base interactions energy: -130.173 where: short stacking energy: -66.471 Base-Backbone interact. energy: 2.085 local terms energy: -95.230550 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -15.823 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: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -190.086825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.086825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.281147 (E_RNA) where: Base-Base interactions energy: -109.934 where: short stacking energy: -57.631 Base-Backbone interact. energy: -0.593 local terms energy: -79.754403 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -12.678 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -392.862969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.862969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.031197 (E_RNA) where: Base-Base interactions energy: -274.490 where: short stacking energy: -126.249 Base-Backbone interact. energy: -0.517 local terms energy: -118.024090 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -382.694436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.694436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.857725 (E_RNA) where: Base-Base interactions energy: -264.023 where: short stacking energy: -110.333 Base-Backbone interact. energy: -0.270 local terms energy: -118.564529 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -341.130180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.130180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.130180 (E_RNA) where: Base-Base interactions energy: -224.218 where: short stacking energy: -108.823 Base-Backbone interact. energy: -0.205 local terms energy: -116.707155 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -342.309019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.309019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.309019 (E_RNA) where: Base-Base interactions energy: -229.956 where: short stacking energy: -106.016 Base-Backbone interact. energy: 0.017 local terms energy: -112.370059 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -26.645 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: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -340.319348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.319348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.656398 (E_RNA) where: Base-Base interactions energy: -220.509 where: short stacking energy: -104.975 Base-Backbone interact. energy: -2.727 local terms energy: -117.420521 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -26.232 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -315.148036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.148036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.550688 (E_RNA) where: Base-Base interactions energy: -212.790 where: short stacking energy: -107.476 Base-Backbone interact. energy: -0.894 local terms energy: -101.866888 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -294.793813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.793813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.831763 (E_RNA) where: Base-Base interactions energy: -196.925 where: short stacking energy: -92.430 Base-Backbone interact. energy: 0.015 local terms energy: -97.921498 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -17.464 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: 165 Temperature: 1.250000 Total energy: -225.014631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.014631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.204053 (E_RNA) where: Base-Base interactions energy: -135.314 where: short stacking energy: -72.964 Base-Backbone interact. energy: -0.724 local terms energy: -89.166088 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -15.893 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: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -252.913376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.913376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.950823 (E_RNA) where: Base-Base interactions energy: -157.423 where: short stacking energy: -78.401 Base-Backbone interact. energy: -1.286 local terms energy: -94.241374 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -14.683 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: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -216.324670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.324670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.365224 (E_RNA) where: Base-Base interactions energy: -133.381 where: short stacking energy: -66.930 Base-Backbone interact. energy: -1.533 local terms energy: -81.451162 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -14.390 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: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -388.899554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.899554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.946647 (E_RNA) where: Base-Base interactions energy: -269.966 where: short stacking energy: -115.261 Base-Backbone interact. energy: -1.326 local terms energy: -117.654784 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -29.088 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: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -385.245369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.245369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.273428 (E_RNA) where: Base-Base interactions energy: -256.221 where: short stacking energy: -114.515 Base-Backbone interact. energy: -1.936 local terms energy: -127.117202 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -32.995 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: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -351.384728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.384728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.429819 (E_RNA) where: Base-Base interactions energy: -234.878 where: short stacking energy: -120.061 Base-Backbone interact. energy: -0.474 local terms energy: -116.077826 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -30.243 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -351.271563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.271563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.427707 (E_RNA) where: Base-Base interactions energy: -237.566 where: short stacking energy: -116.589 Base-Backbone interact. energy: -0.482 local terms energy: -113.380183 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -29.703 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: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -309.975048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.975048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.073963 (E_RNA) where: Base-Base interactions energy: -206.615 where: short stacking energy: -94.011 Base-Backbone interact. energy: -0.294 local terms energy: -103.164846 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -23.308 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -320.487011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.487011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.856916 (E_RNA) where: Base-Base interactions energy: -217.941 where: short stacking energy: -103.774 Base-Backbone interact. energy: -1.097 local terms energy: -101.819182 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -248.522029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.522029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.614469 (E_RNA) where: Base-Base interactions energy: -161.438 where: short stacking energy: -81.234 Base-Backbone interact. energy: -0.128 local terms energy: -87.048214 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -15.666 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: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -289.842665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.842665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.925467 (E_RNA) where: Base-Base interactions energy: -191.232 where: short stacking energy: -82.572 Base-Backbone interact. energy: -0.570 local terms energy: -98.123609 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -20.783 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: 166 Temperature: 1.300000 Total energy: -213.432188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.432188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.454224 (E_RNA) where: Base-Base interactions energy: -124.718 where: short stacking energy: -68.608 Base-Backbone interact. energy: -0.171 local terms energy: -88.565024 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -14.007 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: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -249.764117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.764117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.050687 (E_RNA) where: Base-Base interactions energy: -164.784 where: short stacking energy: -78.300 Base-Backbone interact. energy: -1.451 local terms energy: -83.815548 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -15.825 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: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -381.693755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.693755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.744383 (E_RNA) where: Base-Base interactions energy: -261.670 where: short stacking energy: -126.088 Base-Backbone interact. energy: -1.198 local terms energy: -118.875823 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -30.262 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: 167 Temperature: 0.950000 Total energy: -359.812239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.812239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.057295 (E_RNA) where: Base-Base interactions energy: -242.530 where: short stacking energy: -114.458 Base-Backbone interact. energy: -0.837 local terms energy: -116.690175 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -28.827 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: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -377.074419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.074419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.205055 (E_RNA) where: Base-Base interactions energy: -257.091 where: short stacking energy: -114.060 Base-Backbone interact. energy: -0.520 local terms energy: -119.594232 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -27.082 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: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -334.099999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.099999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.172202 (E_RNA) where: Base-Base interactions energy: -217.195 where: short stacking energy: -111.919 Base-Backbone interact. energy: -2.158 local terms energy: -114.819898 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -28.490 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: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -339.739514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.739514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.798659 (E_RNA) where: Base-Base interactions energy: -228.036 where: short stacking energy: -110.027 Base-Backbone interact. energy: -0.771 local terms energy: -110.991518 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -28.893 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: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -281.417995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.417995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.803995 (E_RNA) where: Base-Base interactions energy: -171.832 where: short stacking energy: -86.499 Base-Backbone interact. energy: -0.189 local terms energy: -109.782264 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -25.252 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: 167 Temperature: 1.200000 Total energy: -311.087317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.087317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.157510 (E_RNA) where: Base-Base interactions energy: -207.112 where: short stacking energy: -96.654 Base-Backbone interact. energy: -3.124 local terms energy: -100.921255 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -21.530 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: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -221.931636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.931636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.004869 (E_RNA) where: Base-Base interactions energy: -144.889 where: short stacking energy: -69.267 Base-Backbone interact. energy: -3.534 local terms energy: -73.581101 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -6.887 tors. eta vs tors. theta energy: -10.423 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: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -301.907077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.907077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.953486 (E_RNA) where: Base-Base interactions energy: -200.674 where: short stacking energy: -91.187 Base-Backbone interact. energy: -0.601 local terms energy: -100.678782 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -23.000 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: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -209.428013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.428013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.528270 (E_RNA) where: Base-Base interactions energy: -133.376 where: short stacking energy: -61.210 Base-Backbone interact. energy: -0.377 local terms energy: -75.774458 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -15.178 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: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -374.966598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.966598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.966598 (E_RNA) where: Base-Base interactions energy: -248.560 where: short stacking energy: -115.675 Base-Backbone interact. energy: -0.222 local terms energy: -126.185294 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -31.372 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: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -359.756268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.756268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.821773 (E_RNA) where: Base-Base interactions energy: -239.556 where: short stacking energy: -108.922 Base-Backbone interact. energy: -0.114 local terms energy: -120.150958 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -29.094 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: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -368.073353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.073353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.339106 (E_RNA) where: Base-Base interactions energy: -244.383 where: short stacking energy: -112.063 Base-Backbone interact. energy: -0.335 local terms energy: -123.620852 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -28.992 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -327.954887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.954887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.016504 (E_RNA) where: Base-Base interactions energy: -210.874 where: short stacking energy: -96.603 Base-Backbone interact. energy: -1.579 local terms energy: -115.563538 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -20.677 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -335.964708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.964708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.994529 (E_RNA) where: Base-Base interactions energy: -219.061 where: short stacking energy: -109.913 Base-Backbone interact. energy: -0.137 local terms energy: -116.795998 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -28.185 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: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -230.644138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.644138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.921317 (E_RNA) where: Base-Base interactions energy: -130.045 where: short stacking energy: -71.474 Base-Backbone interact. energy: -0.120 local terms energy: -100.756858 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -305.685708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.685708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.737228 (E_RNA) where: Base-Base interactions energy: -202.703 where: short stacking energy: -92.312 Base-Backbone interact. energy: -2.755 local terms energy: -100.279035 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -19.211 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: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -210.111161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.111161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.153942 (E_RNA) where: Base-Base interactions energy: -109.938 where: short stacking energy: -59.513 Base-Backbone interact. energy: -0.769 local terms energy: -99.446896 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -19.759 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -229.451104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.451104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.451577 (E_RNA) where: Base-Base interactions energy: -141.305 where: short stacking energy: -68.489 Base-Backbone interact. energy: -0.539 local terms energy: -87.607383 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -12.961 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: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -291.915228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.915228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.952247 (E_RNA) where: Base-Base interactions energy: -192.787 where: short stacking energy: -90.738 Base-Backbone interact. energy: -0.255 local terms energy: -98.909742 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -24.932 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: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -367.826167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.826167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.826167 (E_RNA) where: Base-Base interactions energy: -243.821 where: short stacking energy: -111.879 Base-Backbone interact. energy: -1.070 local terms energy: -122.934847 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -25.954 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: 169 Temperature: 0.950000 Total energy: -382.183103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.183103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.308624 (E_RNA) where: Base-Base interactions energy: -259.003 where: short stacking energy: -121.245 Base-Backbone interact. energy: -1.215 local terms energy: -122.090083 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -30.718 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: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -347.814251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.814251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.814251 (E_RNA) where: Base-Base interactions energy: -224.047 where: short stacking energy: -106.495 Base-Backbone interact. energy: -0.920 local terms energy: -122.846381 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -29.784 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: 169 Temperature: 1.050000 Total energy: -343.416176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.416176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.565942 (E_RNA) where: Base-Base interactions energy: -230.741 where: short stacking energy: -105.019 Base-Backbone interact. energy: -0.190 local terms energy: -112.634830 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -23.132 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: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -314.391255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.391255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.621710 (E_RNA) where: Base-Base interactions energy: -210.658 where: short stacking energy: -102.192 Base-Backbone interact. energy: 0.837 local terms energy: -104.800377 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -21.405 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: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -335.899803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.899803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.502934 (E_RNA) where: Base-Base interactions energy: -232.896 where: short stacking energy: -107.032 Base-Backbone interact. energy: -0.725 local terms energy: -102.882449 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -12.616 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -23.928 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -242.940914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.940914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.977208 (E_RNA) where: Base-Base interactions energy: -153.444 where: short stacking energy: -64.359 Base-Backbone interact. energy: -0.971 local terms energy: -88.562183 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -14.778 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: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -212.051338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.051338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.195907 (E_RNA) where: Base-Base interactions energy: -123.361 where: short stacking energy: -63.922 Base-Backbone interact. energy: -2.117 local terms energy: -86.717961 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -8.409 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: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -218.400143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.400143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.498574 (E_RNA) where: Base-Base interactions energy: -131.293 where: short stacking energy: -65.452 Base-Backbone interact. energy: -0.053 local terms energy: -87.152730 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -12.281 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: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -283.403987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.403987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.610232 (E_RNA) where: Base-Base interactions energy: -181.860 where: short stacking energy: -81.302 Base-Backbone interact. energy: -0.072 local terms energy: -101.678474 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -20.148 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: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -397.862662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.862662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.093058 (E_RNA) where: Base-Base interactions energy: -270.990 where: short stacking energy: -126.528 Base-Backbone interact. energy: -0.595 local terms energy: -126.508505 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -32.504 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: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -372.230341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.230341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.235522 (E_RNA) where: Base-Base interactions energy: -251.055 where: short stacking energy: -119.874 Base-Backbone interact. energy: -0.273 local terms energy: -120.906813 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -27.330 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: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -349.413851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.413851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.418356 (E_RNA) where: Base-Base interactions energy: -242.022 where: short stacking energy: -110.753 Base-Backbone interact. energy: -0.763 local terms energy: -106.633910 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -23.210 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: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -342.599832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.599832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.651828 (E_RNA) where: Base-Base interactions energy: -233.156 where: short stacking energy: -102.843 Base-Backbone interact. energy: -1.092 local terms energy: -108.403767 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -25.920 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: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -335.297441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.297441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.327880 (E_RNA) where: Base-Base interactions energy: -222.323 where: short stacking energy: -110.844 Base-Backbone interact. energy: -1.171 local terms energy: -111.833623 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -27.506 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: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -312.307619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.307619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.402604 (E_RNA) where: Base-Base interactions energy: -202.674 where: short stacking energy: -97.322 Base-Backbone interact. energy: -0.988 local terms energy: -108.740710 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -26.455 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: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -230.717280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.717280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.047071 (E_RNA) where: Base-Base interactions energy: -147.443 where: short stacking energy: -81.508 Base-Backbone interact. energy: -0.445 local terms energy: -83.158748 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -4.628 tors. eta vs tors. theta energy: -10.994 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: 170 Temperature: 1.250000 Total energy: -237.899611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.899611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.014902 (E_RNA) where: Base-Base interactions energy: -150.452 where: short stacking energy: -82.422 Base-Backbone interact. energy: -0.479 local terms energy: -87.084158 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -15.740 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: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -264.944470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.944470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.012584 (E_RNA) where: Base-Base interactions energy: -184.200 where: short stacking energy: -86.421 Base-Backbone interact. energy: -0.611 local terms energy: -80.201913 where: bonds (distance) C4'-P energy: -9.263 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -22.136 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: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -208.148240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.148240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.176122 (E_RNA) where: Base-Base interactions energy: -123.090 where: short stacking energy: -62.154 Base-Backbone interact. energy: -0.804 local terms energy: -84.282870 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -12.377 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: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -386.460115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.460115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.513510 (E_RNA) where: Base-Base interactions energy: -274.014 where: short stacking energy: -113.456 Base-Backbone interact. energy: -1.240 local terms energy: -111.260201 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -29.811 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: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -379.008535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.008535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.008535 (E_RNA) where: Base-Base interactions energy: -253.990 where: short stacking energy: -118.094 Base-Backbone interact. energy: 1.363 local terms energy: -126.381901 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -29.678 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: 171 Temperature: 1.000000 Total energy: -359.111681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.111681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.181401 (E_RNA) where: Base-Base interactions energy: -246.944 where: short stacking energy: -123.398 Base-Backbone interact. energy: 0.112 local terms energy: -112.349018 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -30.679 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: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -333.940940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.940940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.959618 (E_RNA) where: Base-Base interactions energy: -225.583 where: short stacking energy: -112.060 Base-Backbone interact. energy: -0.621 local terms energy: -107.756428 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -25.663 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -335.590147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.590147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.659151 (E_RNA) where: Base-Base interactions energy: -212.958 where: short stacking energy: -95.870 Base-Backbone interact. energy: -0.120 local terms energy: -122.582023 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -28.882 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: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -313.325010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.325010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.337089 (E_RNA) where: Base-Base interactions energy: -201.993 where: short stacking energy: -90.073 Base-Backbone interact. energy: -0.659 local terms energy: -110.685647 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -25.548 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: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -267.370686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.370686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.379606 (E_RNA) where: Base-Base interactions energy: -151.909 where: short stacking energy: -97.104 Base-Backbone interact. energy: -0.211 local terms energy: -115.259831 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -27.705 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: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -240.400334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.400334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.400334 (E_RNA) where: Base-Base interactions energy: -158.773 where: short stacking energy: -57.570 Base-Backbone interact. energy: -0.354 local terms energy: -81.273007 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -9.862 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: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -257.857439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.857439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.882460 (E_RNA) where: Base-Base interactions energy: -167.605 where: short stacking energy: -77.077 Base-Backbone interact. energy: -0.218 local terms energy: -90.058781 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -20.122 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: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -206.103598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.103598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.171521 (E_RNA) where: Base-Base interactions energy: -120.576 where: short stacking energy: -62.882 Base-Backbone interact. energy: -1.093 local terms energy: -84.502352 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -13.451 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -383.894238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.894238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.980566 (E_RNA) where: Base-Base interactions energy: -268.981 where: short stacking energy: -121.992 Base-Backbone interact. energy: -0.127 local terms energy: -114.872491 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -29.136 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -361.521146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.521146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.575378 (E_RNA) where: Base-Base interactions energy: -238.779 where: short stacking energy: -106.452 Base-Backbone interact. energy: -0.471 local terms energy: -122.325326 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -33.353 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: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -362.051816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.051816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.343371 (E_RNA) where: Base-Base interactions energy: -243.033 where: short stacking energy: -96.905 Base-Backbone interact. energy: -0.519 local terms energy: -118.791650 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -23.905 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: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -331.546029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.546029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.546029 (E_RNA) where: Base-Base interactions energy: -222.053 where: short stacking energy: -99.452 Base-Backbone interact. energy: -1.379 local terms energy: -108.113425 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -25.961 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: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -328.191627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.191627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.305643 (E_RNA) where: Base-Base interactions energy: -222.192 where: short stacking energy: -99.780 Base-Backbone interact. energy: 2.603 local terms energy: -108.716802 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -20.305 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: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -322.992439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.992439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.177726 (E_RNA) where: Base-Base interactions energy: -213.361 where: short stacking energy: -103.718 Base-Backbone interact. energy: 3.438 local terms energy: -113.255063 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -25.313 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: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -249.617674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.617674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.744124 (E_RNA) where: Base-Base interactions energy: -153.258 where: short stacking energy: -99.680 Base-Backbone interact. energy: -0.347 local terms energy: -96.138994 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -21.557 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: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -211.567928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.567928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.302638 (E_RNA) where: Base-Base interactions energy: -122.749 where: short stacking energy: -70.736 Base-Backbone interact. energy: 0.189 local terms energy: -89.742454 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -13.070 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: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -244.013167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.013167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.121186 (E_RNA) where: Base-Base interactions energy: -171.272 where: short stacking energy: -78.137 Base-Backbone interact. energy: -0.599 local terms energy: -72.249746 where: bonds (distance) C4'-P energy: -11.177 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -11.219 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: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -198.655749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.655749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.916567 (E_RNA) where: Base-Base interactions energy: -117.887 where: short stacking energy: -60.533 Base-Backbone interact. energy: -0.505 local terms energy: -80.524525 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -12.730 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: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -397.037182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.037182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.104652 (E_RNA) where: Base-Base interactions energy: -275.636 where: short stacking energy: -121.160 Base-Backbone interact. energy: -0.386 local terms energy: -121.082895 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -31.982 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: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -388.768095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.768095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.803226 (E_RNA) where: Base-Base interactions energy: -264.508 where: short stacking energy: -124.875 Base-Backbone interact. energy: -1.844 local terms energy: -122.451657 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -34.919 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: 173 Temperature: 1.000000 Total energy: -350.651652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.651652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.776438 (E_RNA) where: Base-Base interactions energy: -234.576 where: short stacking energy: -114.298 Base-Backbone interact. energy: -0.193 local terms energy: -116.007450 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -29.068 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: 173 Temperature: 1.050000 Total energy: -335.862465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.862465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.909820 (E_RNA) where: Base-Base interactions energy: -222.850 where: short stacking energy: -111.400 Base-Backbone interact. energy: -0.292 local terms energy: -112.768695 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -328.822228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.822228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.822228 (E_RNA) where: Base-Base interactions energy: -218.883 where: short stacking energy: -101.128 Base-Backbone interact. energy: -0.167 local terms energy: -109.771734 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -25.358 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: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -328.883044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.883044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.959088 (E_RNA) where: Base-Base interactions energy: -211.625 where: short stacking energy: -108.629 Base-Backbone interact. energy: -0.185 local terms energy: -117.149880 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -24.511 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: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -225.153361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.153361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.166751 (E_RNA) where: Base-Base interactions energy: -135.456 where: short stacking energy: -66.457 Base-Backbone interact. energy: 1.440 local terms energy: -91.150760 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -5.473 tors. eta vs tors. theta energy: -12.668 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: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -245.079140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.079140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.081503 (E_RNA) where: Base-Base interactions energy: -155.003 where: short stacking energy: -74.237 Base-Backbone interact. energy: 3.034 local terms energy: -93.111884 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -16.816 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -208.300656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.300656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.300656 (E_RNA) where: Base-Base interactions energy: -124.044 where: short stacking energy: -63.644 Base-Backbone interact. energy: -0.199 local terms energy: -84.057529 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -12.499 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: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -186.062249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.062249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.218249 (E_RNA) where: Base-Base interactions energy: -110.019 where: short stacking energy: -58.559 Base-Backbone interact. energy: -0.393 local terms energy: -75.805824 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -4.992 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: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -396.380932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.380932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.401445 (E_RNA) where: Base-Base interactions energy: -272.497 where: short stacking energy: -121.273 Base-Backbone interact. energy: 0.881 local terms energy: -124.786177 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -29.252 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: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -382.023568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.023568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.043584 (E_RNA) where: Base-Base interactions energy: -254.516 where: short stacking energy: -114.420 Base-Backbone interact. energy: -0.280 local terms energy: -127.248297 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -33.166 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: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -351.808029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.808029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.939337 (E_RNA) where: Base-Base interactions energy: -229.467 where: short stacking energy: -114.797 Base-Backbone interact. energy: -0.531 local terms energy: -121.941368 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -27.121 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: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -338.343131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.343131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.362536 (E_RNA) where: Base-Base interactions energy: -235.407 where: short stacking energy: -117.841 Base-Backbone interact. energy: -0.246 local terms energy: -102.709656 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -28.326 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -348.861809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.861809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.865123 (E_RNA) where: Base-Base interactions energy: -228.010 where: short stacking energy: -115.925 Base-Backbone interact. energy: -1.170 local terms energy: -119.685069 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -29.468 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: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -326.542395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.542395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.594576 (E_RNA) where: Base-Base interactions energy: -213.730 where: short stacking energy: -99.576 Base-Backbone interact. energy: -0.887 local terms energy: -111.977813 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -26.833 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: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -228.791955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.791955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.905312 (E_RNA) where: Base-Base interactions energy: -138.843 where: short stacking energy: -82.063 Base-Backbone interact. energy: -0.128 local terms energy: -89.934338 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -15.221 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: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -215.994229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.994229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.220101 (E_RNA) where: Base-Base interactions energy: -117.516 where: short stacking energy: -66.630 Base-Backbone interact. energy: 0.316 local terms energy: -99.020573 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -17.948 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: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -224.635675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.635675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.855763 (E_RNA) where: Base-Base interactions energy: -133.775 where: short stacking energy: -68.576 Base-Backbone interact. energy: -1.133 local terms energy: -89.947816 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -15.017 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -217.740092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.740092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.933408 (E_RNA) where: Base-Base interactions energy: -147.987 where: short stacking energy: -73.878 Base-Backbone interact. energy: -1.264 local terms energy: -68.681970 where: bonds (distance) C4'-P energy: -3.494 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -17.475 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: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -398.305799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.305799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.492734 (E_RNA) where: Base-Base interactions energy: -272.751 where: short stacking energy: -121.085 Base-Backbone interact. energy: -1.180 local terms energy: -124.561365 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -358.948324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.948324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.036323 (E_RNA) where: Base-Base interactions energy: -234.896 where: short stacking energy: -115.332 Base-Backbone interact. energy: -0.287 local terms energy: -123.853105 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -31.741 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -373.104399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.104399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.265168 (E_RNA) where: Base-Base interactions energy: -256.464 where: short stacking energy: -107.096 Base-Backbone interact. energy: 2.623 local terms energy: -119.423856 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -28.185 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: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -337.045335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.045335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.045335 (E_RNA) where: Base-Base interactions energy: -233.673 where: short stacking energy: -91.888 Base-Backbone interact. energy: -0.074 local terms energy: -103.298433 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -18.382 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: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -329.181810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.181810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.277242 (E_RNA) where: Base-Base interactions energy: -221.598 where: short stacking energy: -111.736 Base-Backbone interact. energy: -0.324 local terms energy: -107.354987 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -26.994 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: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -323.575097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.575097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.578918 (E_RNA) where: Base-Base interactions energy: -213.366 where: short stacking energy: -105.100 Base-Backbone interact. energy: -0.394 local terms energy: -109.819047 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -219.571119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.571119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.747968 (E_RNA) where: Base-Base interactions energy: -132.942 where: short stacking energy: -62.516 Base-Backbone interact. energy: -0.038 local terms energy: -86.767143 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -13.675 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: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -208.564257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.564257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.618865 (E_RNA) where: Base-Base interactions energy: -125.809 where: short stacking energy: -75.723 Base-Backbone interact. energy: -0.012 local terms energy: -82.797339 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -13.798 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: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -212.254914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.254914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.536643 (E_RNA) where: Base-Base interactions energy: -131.590 where: short stacking energy: -69.089 Base-Backbone interact. energy: -0.217 local terms energy: -80.729697 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -16.612 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -200.214135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.214135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.321661 (E_RNA) where: Base-Base interactions energy: -118.030 where: short stacking energy: -57.633 Base-Backbone interact. energy: -0.611 local terms energy: -81.680024 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -7.978 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -386.027985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.027985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.146501 (E_RNA) where: Base-Base interactions energy: -257.883 where: short stacking energy: -124.185 Base-Backbone interact. energy: -0.944 local terms energy: -127.319632 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -32.899 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: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -370.945290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.945290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.012648 (E_RNA) where: Base-Base interactions energy: -243.872 where: short stacking energy: -120.403 Base-Backbone interact. energy: -0.161 local terms energy: -126.979406 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -31.005 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: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -355.938975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.938975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.938975 (E_RNA) where: Base-Base interactions energy: -237.244 where: short stacking energy: -108.696 Base-Backbone interact. energy: -0.464 local terms energy: -118.231129 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -27.123 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: 176 Temperature: 1.050000 Total energy: -360.202586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.202586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.361002 (E_RNA) where: Base-Base interactions energy: -251.166 where: short stacking energy: -113.961 Base-Backbone interact. energy: -0.535 local terms energy: -108.660463 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -322.837729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.837729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.029231 (E_RNA) where: Base-Base interactions energy: -221.901 where: short stacking energy: -105.738 Base-Backbone interact. energy: -0.958 local terms energy: -100.170267 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -28.839 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: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -313.781415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.781415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.855474 (E_RNA) where: Base-Base interactions energy: -204.886 where: short stacking energy: -99.266 Base-Backbone interact. energy: -0.210 local terms energy: -108.759464 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -28.851 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -242.861829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.861829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.869958 (E_RNA) where: Base-Base interactions energy: -143.047 where: short stacking energy: -87.780 Base-Backbone interact. energy: -0.245 local terms energy: -99.578049 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -22.608 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: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -221.008833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.008833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.008833 (E_RNA) where: Base-Base interactions energy: -123.873 where: short stacking energy: -75.786 Base-Backbone interact. energy: -0.613 local terms energy: -96.523281 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -19.904 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: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -208.748383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.748383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.748383 (E_RNA) where: Base-Base interactions energy: -120.026 where: short stacking energy: -60.191 Base-Backbone interact. energy: -0.514 local terms energy: -88.209046 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -11.168 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: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -197.702139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.702139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.879681 (E_RNA) where: Base-Base interactions energy: -114.618 where: short stacking energy: -72.024 Base-Backbone interact. energy: 0.173 local terms energy: -83.434945 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -11.263 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: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -395.225973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.225973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.345870 (E_RNA) where: Base-Base interactions energy: -266.564 where: short stacking energy: -117.199 Base-Backbone interact. energy: -1.074 local terms energy: -127.707765 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -28.993 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -373.741736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.741736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.741736 (E_RNA) where: Base-Base interactions energy: -249.047 where: short stacking energy: -116.323 Base-Backbone interact. energy: -0.487 local terms energy: -124.207898 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -30.832 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: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -352.854677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.854677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.965273 (E_RNA) where: Base-Base interactions energy: -235.725 where: short stacking energy: -99.188 Base-Backbone interact. energy: -0.583 local terms energy: -116.657704 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -24.532 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: 177 Temperature: 1.050000 Total energy: -351.942029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.942029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.955519 (E_RNA) where: Base-Base interactions energy: -231.497 where: short stacking energy: -114.843 Base-Backbone interact. energy: -0.639 local terms energy: -119.819600 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -30.960 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: 177 Temperature: 1.100000 Total energy: -332.238316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.238316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.407258 (E_RNA) where: Base-Base interactions energy: -221.388 where: short stacking energy: -102.582 Base-Backbone interact. energy: -1.548 local terms energy: -109.471087 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -28.708 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: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -306.656711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.656711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.656711 (E_RNA) where: Base-Base interactions energy: -201.510 where: short stacking energy: -91.675 Base-Backbone interact. energy: -0.544 local terms energy: -104.603158 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -18.013 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: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -218.765492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.765492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.891601 (E_RNA) where: Base-Base interactions energy: -132.650 where: short stacking energy: -73.888 Base-Backbone interact. energy: -0.564 local terms energy: -85.677213 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -9.337 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: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -230.372549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.372549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.469188 (E_RNA) where: Base-Base interactions energy: -142.453 where: short stacking energy: -76.831 Base-Backbone interact. energy: 1.532 local terms energy: -89.547736 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -16.738 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: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -201.771975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.771975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.820914 (E_RNA) where: Base-Base interactions energy: -110.623 where: short stacking energy: -56.434 Base-Backbone interact. energy: -0.187 local terms energy: -91.010996 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -10.205 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -219.865987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.865987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.158738 (E_RNA) where: Base-Base interactions energy: -118.018 where: short stacking energy: -68.825 Base-Backbone interact. energy: -0.002 local terms energy: -102.138590 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -20.123 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: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -381.730010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.730010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.767583 (E_RNA) where: Base-Base interactions energy: -260.121 where: short stacking energy: -119.788 Base-Backbone interact. energy: 0.915 local terms energy: -122.562112 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -34.684 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: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -362.679444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.679444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.821116 (E_RNA) where: Base-Base interactions energy: -237.378 where: short stacking energy: -117.372 Base-Backbone interact. energy: -4.009 local terms energy: -121.433958 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -345.913331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.913331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.918569 (E_RNA) where: Base-Base interactions energy: -235.210 where: short stacking energy: -100.709 Base-Backbone interact. energy: -0.209 local terms energy: -110.499614 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -23.304 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: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -346.109320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.109320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.405082 (E_RNA) where: Base-Base interactions energy: -234.206 where: short stacking energy: -112.114 Base-Backbone interact. energy: -0.943 local terms energy: -111.256308 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -25.429 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -328.711295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.711295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.985737 (E_RNA) where: Base-Base interactions energy: -213.286 where: short stacking energy: -103.168 Base-Backbone interact. energy: 0.309 local terms energy: -116.009510 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -338.351355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.351355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.358599 (E_RNA) where: Base-Base interactions energy: -225.028 where: short stacking energy: -109.260 Base-Backbone interact. energy: -1.813 local terms energy: -111.517480 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -28.795 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: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -227.690186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.690186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.805923 (E_RNA) where: Base-Base interactions energy: -133.346 where: short stacking energy: -75.936 Base-Backbone interact. energy: -0.050 local terms energy: -94.409992 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -18.341 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: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -228.717879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.717879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.817327 (E_RNA) where: Base-Base interactions energy: -142.226 where: short stacking energy: -71.570 Base-Backbone interact. energy: -1.377 local terms energy: -85.213703 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -12.536 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: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -216.862827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.862827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.137655 (E_RNA) where: Base-Base interactions energy: -136.144 where: short stacking energy: -71.186 Base-Backbone interact. energy: -0.313 local terms energy: -80.680924 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -6.139 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -196.801664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.801664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.089801 (E_RNA) where: Base-Base interactions energy: -118.726 where: short stacking energy: -71.423 Base-Backbone interact. energy: -0.232 local terms energy: -78.131881 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -4.557 tors. eta vs tors. theta energy: -15.057 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: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -384.853166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.853166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.199428 (E_RNA) where: Base-Base interactions energy: -260.277 where: short stacking energy: -118.062 Base-Backbone interact. energy: -0.406 local terms energy: -124.516095 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -33.340 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -367.800742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.800742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.835349 (E_RNA) where: Base-Base interactions energy: -240.636 where: short stacking energy: -115.673 Base-Backbone interact. energy: -3.519 local terms energy: -123.680370 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -32.101 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: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -342.703998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.703998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.861817 (E_RNA) where: Base-Base interactions energy: -228.731 where: short stacking energy: -102.181 Base-Backbone interact. energy: -0.431 local terms energy: -113.700052 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -327.815512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.815512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.858923 (E_RNA) where: Base-Base interactions energy: -211.681 where: short stacking energy: -97.918 Base-Backbone interact. energy: 0.957 local terms energy: -117.135137 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -28.739 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: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -330.295810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.295810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.297260 (E_RNA) where: Base-Base interactions energy: -222.800 where: short stacking energy: -98.862 Base-Backbone interact. energy: -1.093 local terms energy: -106.404085 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -25.917 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: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -318.830719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.830719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.866019 (E_RNA) where: Base-Base interactions energy: -200.670 where: short stacking energy: -100.509 Base-Backbone interact. energy: -2.990 local terms energy: -115.206009 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -24.312 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: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -223.692925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.692925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.741185 (E_RNA) where: Base-Base interactions energy: -132.065 where: short stacking energy: -68.131 Base-Backbone interact. energy: -1.381 local terms energy: -90.294650 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -10.126 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -221.796381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.796381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.862478 (E_RNA) where: Base-Base interactions energy: -137.250 where: short stacking energy: -71.568 Base-Backbone interact. energy: -0.201 local terms energy: -84.411721 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -17.383 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: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -213.612188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.612188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.612188 (E_RNA) where: Base-Base interactions energy: -132.682 where: short stacking energy: -69.826 Base-Backbone interact. energy: -0.642 local terms energy: -80.287478 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -11.681 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: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -205.496347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.496347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.898538 (E_RNA) where: Base-Base interactions energy: -118.977 where: short stacking energy: -71.194 Base-Backbone interact. energy: 0.548 local terms energy: -87.470236 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -9.669 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -378.896967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.896967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.088553 (E_RNA) where: Base-Base interactions energy: -254.147 where: short stacking energy: -114.795 Base-Backbone interact. energy: -0.831 local terms energy: -124.109998 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -31.419 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: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -352.881951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.881951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.004133 (E_RNA) where: Base-Base interactions energy: -231.461 where: short stacking energy: -117.226 Base-Backbone interact. energy: -1.937 local terms energy: -119.606055 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -28.076 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -346.689974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.689974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.751033 (E_RNA) where: Base-Base interactions energy: -223.874 where: short stacking energy: -109.262 Base-Backbone interact. energy: -0.097 local terms energy: -122.779252 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -27.101 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: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -321.050471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.050471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.111225 (E_RNA) where: Base-Base interactions energy: -216.041 where: short stacking energy: -91.916 Base-Backbone interact. energy: -0.585 local terms energy: -104.485456 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -17.344 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: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -332.126207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.126207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.238600 (E_RNA) where: Base-Base interactions energy: -222.764 where: short stacking energy: -105.696 Base-Backbone interact. energy: 0.388 local terms energy: -109.862546 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -24.886 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -320.599547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.599547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.735285 (E_RNA) where: Base-Base interactions energy: -216.059 where: short stacking energy: -112.546 Base-Backbone interact. energy: 1.901 local terms energy: -106.577302 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -24.282 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: 180 Temperature: 1.200000 Total energy: -214.624442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.624442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.671786 (E_RNA) where: Base-Base interactions energy: -119.378 where: short stacking energy: -62.545 Base-Backbone interact. energy: -0.634 local terms energy: -94.659688 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -13.586 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: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -219.334902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.334902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.386767 (E_RNA) where: Base-Base interactions energy: -119.814 where: short stacking energy: -69.274 Base-Backbone interact. energy: -0.044 local terms energy: -99.528404 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -20.344 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: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -207.420082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.420082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.615298 (E_RNA) where: Base-Base interactions energy: -113.415 where: short stacking energy: -60.757 Base-Backbone interact. energy: -0.232 local terms energy: -93.967823 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -15.277 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: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -204.771281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.771281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.830119 (E_RNA) where: Base-Base interactions energy: -117.286 where: short stacking energy: -68.934 Base-Backbone interact. energy: 0.077 local terms energy: -87.620937 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -14.707 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: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -387.325475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.325475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.355722 (E_RNA) where: Base-Base interactions energy: -265.272 where: short stacking energy: -123.138 Base-Backbone interact. energy: -1.262 local terms energy: -120.822249 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -29.702 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: 181 Temperature: 0.950000 Total energy: -354.788575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.788575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.845463 (E_RNA) where: Base-Base interactions energy: -232.327 where: short stacking energy: -122.399 Base-Backbone interact. energy: -0.435 local terms energy: -122.084001 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -30.863 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: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -344.756334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.756334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.789666 (E_RNA) where: Base-Base interactions energy: -227.066 where: short stacking energy: -111.096 Base-Backbone interact. energy: -0.254 local terms energy: -117.469670 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -29.981 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: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -335.626066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.626066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.842147 (E_RNA) where: Base-Base interactions energy: -217.855 where: short stacking energy: -98.445 Base-Backbone interact. energy: -1.359 local terms energy: -116.627786 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -25.199 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: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -336.695533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.695533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.023739 (E_RNA) where: Base-Base interactions energy: -215.210 where: short stacking energy: -100.275 Base-Backbone interact. energy: -0.281 local terms energy: -121.532362 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -30.532 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -320.261302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.261302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.809573 (E_RNA) where: Base-Base interactions energy: -213.316 where: short stacking energy: -106.083 Base-Backbone interact. energy: -0.275 local terms energy: -107.219210 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -28.333 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -215.147938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.147938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.301718 (E_RNA) where: Base-Base interactions energy: -128.914 where: short stacking energy: -75.035 Base-Backbone interact. energy: 0.868 local terms energy: -87.255070 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -14.049 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -226.290632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.290632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.464381 (E_RNA) where: Base-Base interactions energy: -127.541 where: short stacking energy: -71.377 Base-Backbone interact. energy: -0.074 local terms energy: -98.849043 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -18.556 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -199.433519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.433519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.839620 (E_RNA) where: Base-Base interactions energy: -116.239 where: short stacking energy: -75.492 Base-Backbone interact. energy: -0.586 local terms energy: -83.014854 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -13.144 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -192.150599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.150599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.161065 (E_RNA) where: Base-Base interactions energy: -113.946 where: short stacking energy: -53.780 Base-Backbone interact. energy: -0.325 local terms energy: -77.890179 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -13.060 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: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -374.230728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.230728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.230728 (E_RNA) where: Base-Base interactions energy: -246.580 where: short stacking energy: -120.024 Base-Backbone interact. energy: -1.044 local terms energy: -126.606650 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -33.850 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: 182 Temperature: 0.950000 Total energy: -383.317165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.317165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.384697 (E_RNA) where: Base-Base interactions energy: -262.585 where: short stacking energy: -123.324 Base-Backbone interact. energy: -1.265 local terms energy: -119.534549 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -31.306 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: 182 Temperature: 1.000000 Total energy: -342.999351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.999351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.007053 (E_RNA) where: Base-Base interactions energy: -218.979 where: short stacking energy: -111.102 Base-Backbone interact. energy: -0.489 local terms energy: -123.539345 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -28.208 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: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -326.179990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.179990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.253460 (E_RNA) where: Base-Base interactions energy: -214.183 where: short stacking energy: -99.793 Base-Backbone interact. energy: -1.046 local terms energy: -111.025094 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -28.045 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: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -326.756349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.756349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.967809 (E_RNA) where: Base-Base interactions energy: -212.500 where: short stacking energy: -109.355 Base-Backbone interact. energy: -0.474 local terms energy: -113.993394 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -29.070 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: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -314.824724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.824724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.824724 (E_RNA) where: Base-Base interactions energy: -203.654 where: short stacking energy: -91.900 Base-Backbone interact. energy: -0.373 local terms energy: -110.797810 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -18.461 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: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -250.539268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.539268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.575778 (E_RNA) where: Base-Base interactions energy: -154.559 where: short stacking energy: -84.809 Base-Backbone interact. energy: -1.131 local terms energy: -94.884929 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -17.330 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: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -211.526956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.526956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.569780 (E_RNA) where: Base-Base interactions energy: -121.711 where: short stacking energy: -73.223 Base-Backbone interact. energy: -0.037 local terms energy: -90.821661 where: bonds (distance) C4'-P energy: -11.037 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -17.619 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -206.504039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.504039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.504039 (E_RNA) where: Base-Base interactions energy: -125.125 where: short stacking energy: -60.705 Base-Backbone interact. energy: 0.636 local terms energy: -82.014577 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -11.120 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: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -210.009612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.009612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.461817 (E_RNA) where: Base-Base interactions energy: -131.699 where: short stacking energy: -79.721 Base-Backbone interact. energy: -0.207 local terms energy: -78.555693 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -3.866 tors. eta vs tors. theta energy: -15.825 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: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -360.934470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.934470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.956944 (E_RNA) where: Base-Base interactions energy: -246.034 where: short stacking energy: -108.907 Base-Backbone interact. energy: -0.456 local terms energy: -114.466955 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -340.905873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.905873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.905873 (E_RNA) where: Base-Base interactions energy: -218.451 where: short stacking energy: -107.905 Base-Backbone interact. energy: -0.360 local terms energy: -122.094338 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -27.300 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: 183 Temperature: 1.000000 Total energy: -359.723271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.723271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.723271 (E_RNA) where: Base-Base interactions energy: -240.217 where: short stacking energy: -121.397 Base-Backbone interact. energy: 2.030 local terms energy: -121.535966 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -29.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -328.207162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.207162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.211630 (E_RNA) where: Base-Base interactions energy: -218.350 where: short stacking energy: -111.989 Base-Backbone interact. energy: 0.586 local terms energy: -110.448017 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -31.162 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: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -329.604845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.604845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.714999 (E_RNA) where: Base-Base interactions energy: -210.360 where: short stacking energy: -103.715 Base-Backbone interact. energy: -2.422 local terms energy: -116.932740 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -28.897 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -329.961087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.961087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.023869 (E_RNA) where: Base-Base interactions energy: -218.466 where: short stacking energy: -104.847 Base-Backbone interact. energy: -0.277 local terms energy: -111.280906 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -34.016 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: 183 Temperature: 1.200000 Total energy: -244.216761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.216761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.380448 (E_RNA) where: Base-Base interactions energy: -144.139 where: short stacking energy: -85.328 Base-Backbone interact. energy: -0.621 local terms energy: -99.620445 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -24.454 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: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -216.624166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.624166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.709960 (E_RNA) where: Base-Base interactions energy: -133.957 where: short stacking energy: -74.751 Base-Backbone interact. energy: -0.988 local terms energy: -81.764925 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -13.710 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: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -232.451795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.451795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.472951 (E_RNA) where: Base-Base interactions energy: -139.836 where: short stacking energy: -77.885 Base-Backbone interact. energy: -0.263 local terms energy: -92.373065 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -24.813 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: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -228.340481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.340481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.577310 (E_RNA) where: Base-Base interactions energy: -138.034 where: short stacking energy: -74.321 Base-Backbone interact. energy: -1.800 local terms energy: -88.743587 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -5.999 tors. eta vs tors. theta energy: -11.246 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: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -370.035567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.035567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.121057 (E_RNA) where: Base-Base interactions energy: -247.190 where: short stacking energy: -126.804 Base-Backbone interact. energy: -0.659 local terms energy: -122.272910 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -27.768 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -343.780956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.780956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.121544 (E_RNA) where: Base-Base interactions energy: -225.718 where: short stacking energy: -109.336 Base-Backbone interact. energy: -0.710 local terms energy: -117.694072 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -25.127 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -359.173452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.173452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.173452 (E_RNA) where: Base-Base interactions energy: -238.892 where: short stacking energy: -119.952 Base-Backbone interact. energy: -0.378 local terms energy: -119.903695 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -34.036 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: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -347.096947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.096947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.142598 (E_RNA) where: Base-Base interactions energy: -231.245 where: short stacking energy: -117.219 Base-Backbone interact. energy: -0.737 local terms energy: -115.160573 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -30.020 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: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -343.937997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.937997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.065525 (E_RNA) where: Base-Base interactions energy: -226.153 where: short stacking energy: -113.483 Base-Backbone interact. energy: -1.044 local terms energy: -116.868583 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -28.997 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: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -332.535304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.535304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.615921 (E_RNA) where: Base-Base interactions energy: -223.797 where: short stacking energy: -106.375 Base-Backbone interact. energy: -0.531 local terms energy: -108.287151 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -27.479 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: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -223.933697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.933697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.082529 (E_RNA) where: Base-Base interactions energy: -129.621 where: short stacking energy: -67.858 Base-Backbone interact. energy: -2.927 local terms energy: -91.534593 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -16.225 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: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -232.262370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.262370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.301144 (E_RNA) where: Base-Base interactions energy: -134.221 where: short stacking energy: -78.169 Base-Backbone interact. energy: -0.234 local terms energy: -97.845757 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -20.484 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: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -205.249289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.249289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.426127 (E_RNA) where: Base-Base interactions energy: -115.946 where: short stacking energy: -68.172 Base-Backbone interact. energy: -0.363 local terms energy: -89.117379 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -12.050 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -209.497200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.497200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.705567 (E_RNA) where: Base-Base interactions energy: -124.905 where: short stacking energy: -60.025 Base-Backbone interact. energy: 0.008 local terms energy: -84.808689 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -12.139 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -373.959736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.959736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.979420 (E_RNA) where: Base-Base interactions energy: -241.567 where: short stacking energy: -116.617 Base-Backbone interact. energy: -0.863 local terms energy: -131.549297 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -32.279 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: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -365.480708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.480708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.538783 (E_RNA) where: Base-Base interactions energy: -239.496 where: short stacking energy: -117.581 Base-Backbone interact. energy: 1.391 local terms energy: -127.433849 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -30.984 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: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -357.581856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.581856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.593112 (E_RNA) where: Base-Base interactions energy: -246.568 where: short stacking energy: -118.316 Base-Backbone interact. energy: -0.258 local terms energy: -110.767265 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -25.446 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: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -356.388316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.388316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.417088 (E_RNA) where: Base-Base interactions energy: -227.758 where: short stacking energy: -108.759 Base-Backbone interact. energy: -0.623 local terms energy: -128.036624 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -32.522 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: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -343.710903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.710903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.997979 (E_RNA) where: Base-Base interactions energy: -215.292 where: short stacking energy: -107.074 Base-Backbone interact. energy: -1.829 local terms energy: -126.876647 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -28.130 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: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -327.549165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.549165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.706250 (E_RNA) where: Base-Base interactions energy: -221.889 where: short stacking energy: -109.006 Base-Backbone interact. energy: -1.063 local terms energy: -104.754906 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -26.156 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: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -219.539996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.539996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.680214 (E_RNA) where: Base-Base interactions energy: -127.660 where: short stacking energy: -65.978 Base-Backbone interact. energy: 0.559 local terms energy: -92.578952 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -7.726 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: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -221.806194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.806194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.967511 (E_RNA) where: Base-Base interactions energy: -127.901 where: short stacking energy: -69.352 Base-Backbone interact. energy: 2.316 local terms energy: -96.382475 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -16.349 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: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -211.507042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.507042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.549032 (E_RNA) where: Base-Base interactions energy: -125.008 where: short stacking energy: -67.720 Base-Backbone interact. energy: -0.858 local terms energy: -85.683331 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -10.520 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: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -217.559481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.559481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.582361 (E_RNA) where: Base-Base interactions energy: -131.660 where: short stacking energy: -73.410 Base-Backbone interact. energy: -1.487 local terms energy: -84.435511 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -16.166 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: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -376.301102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.301102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.379169 (E_RNA) where: Base-Base interactions energy: -251.981 where: short stacking energy: -126.826 Base-Backbone interact. energy: 0.997 local terms energy: -125.395198 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -352.581085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.581085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.630956 (E_RNA) where: Base-Base interactions energy: -230.852 where: short stacking energy: -111.909 Base-Backbone interact. energy: -0.761 local terms energy: -121.018529 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -27.534 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -359.948294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.948294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.008201 (E_RNA) where: Base-Base interactions energy: -240.905 where: short stacking energy: -123.885 Base-Backbone interact. energy: -0.053 local terms energy: -119.050442 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -29.858 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: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -340.513342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.513342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.563736 (E_RNA) where: Base-Base interactions energy: -222.058 where: short stacking energy: -115.342 Base-Backbone interact. energy: -0.748 local terms energy: -117.757263 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -28.189 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: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -334.087315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.087315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.087315 (E_RNA) where: Base-Base interactions energy: -219.859 where: short stacking energy: -99.590 Base-Backbone interact. energy: -0.273 local terms energy: -113.955260 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -28.088 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: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -333.363000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.363000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.572621 (E_RNA) where: Base-Base interactions energy: -218.277 where: short stacking energy: -99.152 Base-Backbone interact. energy: -0.738 local terms energy: -114.557848 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -27.369 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: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -222.983822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.983822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.273137 (E_RNA) where: Base-Base interactions energy: -130.188 where: short stacking energy: -77.659 Base-Backbone interact. energy: -0.019 local terms energy: -93.066248 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -13.438 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -223.152851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.152851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.213999 (E_RNA) where: Base-Base interactions energy: -139.106 where: short stacking energy: -75.751 Base-Backbone interact. energy: -1.231 local terms energy: -82.876732 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -19.011 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: 186 Temperature: 1.300000 Total energy: -211.814595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.814595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.911193 (E_RNA) where: Base-Base interactions energy: -120.551 where: short stacking energy: -71.461 Base-Backbone interact. energy: -0.308 local terms energy: -91.051996 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -15.888 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: 186 Temperature: 1.350000 Total energy: -206.999892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.999892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.049127 (E_RNA) where: Base-Base interactions energy: -131.483 where: short stacking energy: -58.196 Base-Backbone interact. energy: -0.555 local terms energy: -75.010818 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -12.966 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: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -371.278917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.278917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.316104 (E_RNA) where: Base-Base interactions energy: -246.829 where: short stacking energy: -107.239 Base-Backbone interact. energy: -0.535 local terms energy: -123.951804 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -30.661 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: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -350.190830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.190830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.242087 (E_RNA) where: Base-Base interactions energy: -230.427 where: short stacking energy: -113.610 Base-Backbone interact. energy: -0.317 local terms energy: -119.498735 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -351.650011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.650011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.650011 (E_RNA) where: Base-Base interactions energy: -237.830 where: short stacking energy: -107.384 Base-Backbone interact. energy: -1.182 local terms energy: -112.637917 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -25.818 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: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -342.991958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.991958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.995408 (E_RNA) where: Base-Base interactions energy: -222.287 where: short stacking energy: -110.629 Base-Backbone interact. energy: -1.034 local terms energy: -119.674996 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -35.317 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: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -326.022425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.022425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.060255 (E_RNA) where: Base-Base interactions energy: -215.332 where: short stacking energy: -102.941 Base-Backbone interact. energy: -0.095 local terms energy: -110.633002 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -323.401833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.401833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.416922 (E_RNA) where: Base-Base interactions energy: -212.343 where: short stacking energy: -104.824 Base-Backbone interact. energy: -0.147 local terms energy: -110.926201 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -29.264 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -232.645479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.645479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.650426 (E_RNA) where: Base-Base interactions energy: -135.475 where: short stacking energy: -74.124 Base-Backbone interact. energy: 0.183 local terms energy: -97.358474 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -17.832 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: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -213.516575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.516575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.594803 (E_RNA) where: Base-Base interactions energy: -120.540 where: short stacking energy: -64.702 Base-Backbone interact. energy: -0.080 local terms energy: -92.974719 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -12.599 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: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -207.904497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.904497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.014213 (E_RNA) where: Base-Base interactions energy: -118.318 where: short stacking energy: -67.800 Base-Backbone interact. energy: -0.164 local terms energy: -89.532751 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -11.028 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: 187 Temperature: 1.350000 Total energy: -206.205885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.205885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.276747 (E_RNA) where: Base-Base interactions energy: -129.201 where: short stacking energy: -76.132 Base-Backbone interact. energy: 1.993 local terms energy: -79.069031 where: bonds (distance) C4'-P energy: -9.189 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -12.903 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: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -367.461178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.461178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.494186 (E_RNA) where: Base-Base interactions energy: -251.618 where: short stacking energy: -125.615 Base-Backbone interact. energy: -0.147 local terms energy: -115.728933 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -28.477 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: 188 Temperature: 0.950000 Total energy: -353.067767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.067767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.067767 (E_RNA) where: Base-Base interactions energy: -237.433 where: short stacking energy: -115.297 Base-Backbone interact. energy: -1.422 local terms energy: -114.212999 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -28.241 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: 188 Temperature: 1.000000 Total energy: -351.102087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.102087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.135522 (E_RNA) where: Base-Base interactions energy: -235.642 where: short stacking energy: -120.969 Base-Backbone interact. energy: -0.297 local terms energy: -115.196832 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -26.582 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: 188 Temperature: 1.050000 Total energy: -342.665825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.665825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.751279 (E_RNA) where: Base-Base interactions energy: -226.301 where: short stacking energy: -116.850 Base-Backbone interact. energy: -1.460 local terms energy: -114.990213 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -321.397947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.397947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.475640 (E_RNA) where: Base-Base interactions energy: -207.130 where: short stacking energy: -100.362 Base-Backbone interact. energy: -0.866 local terms energy: -113.479486 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -24.570 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: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -321.502943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.502943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.505931 (E_RNA) where: Base-Base interactions energy: -201.526 where: short stacking energy: -94.802 Base-Backbone interact. energy: -0.277 local terms energy: -119.703801 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -26.589 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: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -227.624610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.624610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.941405 (E_RNA) where: Base-Base interactions energy: -132.561 where: short stacking energy: -82.481 Base-Backbone interact. energy: 0.523 local terms energy: -95.903486 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -16.470 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: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -207.720294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.720294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.865035 (E_RNA) where: Base-Base interactions energy: -126.623 where: short stacking energy: -75.322 Base-Backbone interact. energy: -0.205 local terms energy: -81.036873 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -15.649 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: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -221.983502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.983502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.010615 (E_RNA) where: Base-Base interactions energy: -130.318 where: short stacking energy: -62.385 Base-Backbone interact. energy: -0.498 local terms energy: -91.194490 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -11.103 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: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -195.903518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.903518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.245560 (E_RNA) where: Base-Base interactions energy: -121.344 where: short stacking energy: -72.915 Base-Backbone interact. energy: -0.608 local terms energy: -74.293451 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -17.833 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: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -370.443827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.443827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.614148 (E_RNA) where: Base-Base interactions energy: -245.468 where: short stacking energy: -122.327 Base-Backbone interact. energy: -1.101 local terms energy: -124.045147 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -31.122 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: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -355.460570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.460570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.460570 (E_RNA) where: Base-Base interactions energy: -232.328 where: short stacking energy: -120.781 Base-Backbone interact. energy: -0.162 local terms energy: -122.971082 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -31.717 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: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -351.924456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.924456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.342600 (E_RNA) where: Base-Base interactions energy: -226.344 where: short stacking energy: -116.541 Base-Backbone interact. energy: -0.712 local terms energy: -125.287075 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -336.439616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.439616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.441329 (E_RNA) where: Base-Base interactions energy: -220.358 where: short stacking energy: -107.254 Base-Backbone interact. energy: -0.683 local terms energy: -115.400072 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -27.970 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -330.713875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.713875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.183289 (E_RNA) where: Base-Base interactions energy: -221.666 where: short stacking energy: -112.565 Base-Backbone interact. energy: -1.000 local terms energy: -108.517517 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -29.924 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: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -295.146781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.146781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.227189 (E_RNA) where: Base-Base interactions energy: -200.968 where: short stacking energy: -88.807 Base-Backbone interact. energy: -0.141 local terms energy: -94.118243 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -21.364 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: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -216.803353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.803353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.803353 (E_RNA) where: Base-Base interactions energy: -128.190 where: short stacking energy: -73.079 Base-Backbone interact. energy: -1.198 local terms energy: -87.415411 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -17.586 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: 189 Temperature: 1.250000 Total energy: -231.073880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.073880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.215581 (E_RNA) where: Base-Base interactions energy: -128.260 where: short stacking energy: -69.571 Base-Backbone interact. energy: -0.438 local terms energy: -102.517484 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -19.204 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: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -208.047248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.047248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.209657 (E_RNA) where: Base-Base interactions energy: -121.482 where: short stacking energy: -60.151 Base-Backbone interact. energy: -0.083 local terms energy: -86.644589 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -6.202 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: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -202.653442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.653442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.060381 (E_RNA) where: Base-Base interactions energy: -122.781 where: short stacking energy: -81.390 Base-Backbone interact. energy: 0.149 local terms energy: -80.427899 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -12.799 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: 190 Temperature: 0.900000 Total energy: -366.899505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.899505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.933018 (E_RNA) where: Base-Base interactions energy: -240.162 where: short stacking energy: -121.710 Base-Backbone interact. energy: -0.545 local terms energy: -126.225781 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -30.290 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -357.554855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.554855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.554855 (E_RNA) where: Base-Base interactions energy: -234.343 where: short stacking energy: -112.687 Base-Backbone interact. energy: 0.051 local terms energy: -123.262685 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -31.969 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: 190 Temperature: 1.000000 Total energy: -349.007708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.007708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.051625 (E_RNA) where: Base-Base interactions energy: -237.345 where: short stacking energy: -113.281 Base-Backbone interact. energy: -1.045 local terms energy: -110.661922 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -26.323 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: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -344.739638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.739638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.775927 (E_RNA) where: Base-Base interactions energy: -230.039 where: short stacking energy: -107.282 Base-Backbone interact. energy: -0.251 local terms energy: -114.485864 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -26.578 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: 190 Temperature: 1.100000 Total energy: -328.980200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.980200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.104552 (E_RNA) where: Base-Base interactions energy: -215.587 where: short stacking energy: -105.314 Base-Backbone interact. energy: -0.948 local terms energy: -112.569423 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -26.442 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: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -289.042013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.042013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.053660 (E_RNA) where: Base-Base interactions energy: -189.632 where: short stacking energy: -89.912 Base-Backbone interact. energy: 2.633 local terms energy: -102.054019 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -21.466 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: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -235.722330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.722330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.878971 (E_RNA) where: Base-Base interactions energy: -143.700 where: short stacking energy: -87.263 Base-Backbone interact. energy: -0.264 local terms energy: -91.915066 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -16.949 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: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -209.680683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.680683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.879057 (E_RNA) where: Base-Base interactions energy: -118.639 where: short stacking energy: -56.807 Base-Backbone interact. energy: -0.778 local terms energy: -90.462266 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -12.282 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: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -219.687934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.687934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.856971 (E_RNA) where: Base-Base interactions energy: -132.280 where: short stacking energy: -84.694 Base-Backbone interact. energy: -0.111 local terms energy: -87.465925 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -17.139 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -197.747791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.747791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.393425 (E_RNA) where: Base-Base interactions energy: -120.341 where: short stacking energy: -73.752 Base-Backbone interact. energy: -0.319 local terms energy: -79.732505 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -12.066 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -365.124788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.124788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.269627 (E_RNA) where: Base-Base interactions energy: -238.968 where: short stacking energy: -121.979 Base-Backbone interact. energy: -0.583 local terms energy: -125.719069 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -362.856972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.856972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.858630 (E_RNA) where: Base-Base interactions energy: -240.798 where: short stacking energy: -123.394 Base-Backbone interact. energy: -0.037 local terms energy: -122.023650 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -29.927 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -342.575465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.575465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.987835 (E_RNA) where: Base-Base interactions energy: -224.190 where: short stacking energy: -111.238 Base-Backbone interact. energy: -0.426 local terms energy: -118.372407 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -330.964892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.964892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.972717 (E_RNA) where: Base-Base interactions energy: -217.682 where: short stacking energy: -106.529 Base-Backbone interact. energy: -0.104 local terms energy: -113.186775 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -26.539 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: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -326.442828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.442828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.056541 (E_RNA) where: Base-Base interactions energy: -210.180 where: short stacking energy: -101.515 Base-Backbone interact. energy: -0.407 local terms energy: -116.470170 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -230.405443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.405443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.746404 (E_RNA) where: Base-Base interactions energy: -144.263 where: short stacking energy: -76.716 Base-Backbone interact. energy: -0.480 local terms energy: -86.003627 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -8.263 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -12.895 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: 191 Temperature: 1.200000 Total energy: -291.550683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.550683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.627707 (E_RNA) where: Base-Base interactions energy: -180.859 where: short stacking energy: -92.282 Base-Backbone interact. energy: -0.259 local terms energy: -110.509451 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -29.590 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: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -235.141105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.141105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.183293 (E_RNA) where: Base-Base interactions energy: -130.035 where: short stacking energy: -67.501 Base-Backbone interact. energy: -0.263 local terms energy: -104.885254 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -20.875 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: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -222.866311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.866311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.107489 (E_RNA) where: Base-Base interactions energy: -133.389 where: short stacking energy: -76.113 Base-Backbone interact. energy: -0.004 local terms energy: -89.714905 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -4.802 tors. eta vs tors. theta energy: -18.678 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: 191 Temperature: 1.350000 Total energy: -194.981385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.981385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.054302 (E_RNA) where: Base-Base interactions energy: -111.787 where: short stacking energy: -58.349 Base-Backbone interact. energy: -0.353 local terms energy: -82.914903 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -14.263 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: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -364.304626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.304626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.439502 (E_RNA) where: Base-Base interactions energy: -238.861 where: short stacking energy: -116.161 Base-Backbone interact. energy: -0.977 local terms energy: -124.602071 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -32.862 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: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -359.706160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.706160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.706160 (E_RNA) where: Base-Base interactions energy: -237.648 where: short stacking energy: -112.262 Base-Backbone interact. energy: -0.521 local terms energy: -121.536639 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -30.046 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: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -345.286754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.286754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.529053 (E_RNA) where: Base-Base interactions energy: -235.337 where: short stacking energy: -124.177 Base-Backbone interact. energy: 0.030 local terms energy: -110.222787 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -27.692 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -324.933813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.933813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.039564 (E_RNA) where: Base-Base interactions energy: -216.067 where: short stacking energy: -103.604 Base-Backbone interact. energy: -0.122 local terms energy: -108.850327 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -25.181 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: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -331.433523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.433523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.464416 (E_RNA) where: Base-Base interactions energy: -219.071 where: short stacking energy: -114.089 Base-Backbone interact. energy: -0.065 local terms energy: -112.328165 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -25.708 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: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -244.113120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.113120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.159442 (E_RNA) where: Base-Base interactions energy: -144.410 where: short stacking energy: -76.001 Base-Backbone interact. energy: -1.907 local terms energy: -97.842287 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -13.845 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: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -275.498412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.498412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.689730 (E_RNA) where: Base-Base interactions energy: -178.168 where: short stacking energy: -91.496 Base-Backbone interact. energy: -0.260 local terms energy: -97.261943 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -21.706 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: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -230.435743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.435743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.493593 (E_RNA) where: Base-Base interactions energy: -135.427 where: short stacking energy: -64.001 Base-Backbone interact. energy: -0.194 local terms energy: -94.872456 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -15.547 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: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -211.072572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.072572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.072572 (E_RNA) where: Base-Base interactions energy: -126.889 where: short stacking energy: -64.027 Base-Backbone interact. energy: -1.874 local terms energy: -82.309436 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -6.179 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: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -194.421062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.421062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.655545 (E_RNA) where: Base-Base interactions energy: -115.220 where: short stacking energy: -53.064 Base-Backbone interact. energy: 0.647 local terms energy: -80.082790 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -4.833 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -368.044332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.044332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.084935 (E_RNA) where: Base-Base interactions energy: -250.195 where: short stacking energy: -118.556 Base-Backbone interact. energy: -0.198 local terms energy: -117.691866 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -27.601 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: 193 Temperature: 0.950000 Total energy: -354.153034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.153034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.153448 (E_RNA) where: Base-Base interactions energy: -236.786 where: short stacking energy: -111.240 Base-Backbone interact. energy: -1.187 local terms energy: -116.180113 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -30.369 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: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -348.078992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.078992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.097259 (E_RNA) where: Base-Base interactions energy: -230.499 where: short stacking energy: -116.784 Base-Backbone interact. energy: -0.524 local terms energy: -117.074175 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -28.907 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: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -330.533286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.533286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.692082 (E_RNA) where: Base-Base interactions energy: -229.653 where: short stacking energy: -108.761 Base-Backbone interact. energy: -0.155 local terms energy: -100.883374 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -24.034 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: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -328.776111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.776111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.862132 (E_RNA) where: Base-Base interactions energy: -216.994 where: short stacking energy: -111.639 Base-Backbone interact. energy: -0.330 local terms energy: -111.537829 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -29.467 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: 193 Temperature: 1.150000 Total energy: -290.190211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.190211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.447628 (E_RNA) where: Base-Base interactions energy: -180.697 where: short stacking energy: -83.446 Base-Backbone interact. energy: 0.058 local terms energy: -109.808710 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -23.772 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: 193 Temperature: 1.200000 Total energy: -252.894538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.894538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.180189 (E_RNA) where: Base-Base interactions energy: -151.707 where: short stacking energy: -76.072 Base-Backbone interact. energy: 0.229 local terms energy: -101.702069 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -13.808 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: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -213.571720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.571720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.664792 (E_RNA) where: Base-Base interactions energy: -120.665 where: short stacking energy: -54.119 Base-Backbone interact. energy: -1.562 local terms energy: -91.437622 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -9.460 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: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -208.754876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.754876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.101962 (E_RNA) where: Base-Base interactions energy: -112.155 where: short stacking energy: -58.792 Base-Backbone interact. energy: 0.139 local terms energy: -97.085854 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -16.903 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: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -202.656577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.656577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.834194 (E_RNA) where: Base-Base interactions energy: -119.154 where: short stacking energy: -69.706 Base-Backbone interact. energy: -0.120 local terms energy: -83.560605 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -8.057 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: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -367.462338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.462338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.462338 (E_RNA) where: Base-Base interactions energy: -245.802 where: short stacking energy: -110.368 Base-Backbone interact. energy: -0.186 local terms energy: -121.474467 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -27.849 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: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -356.810633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.810633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.871825 (E_RNA) where: Base-Base interactions energy: -227.711 where: short stacking energy: -124.330 Base-Backbone interact. energy: -0.071 local terms energy: -129.090181 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -32.264 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: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -340.286766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.286766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.315655 (E_RNA) where: Base-Base interactions energy: -232.276 where: short stacking energy: -114.071 Base-Backbone interact. energy: 0.433 local terms energy: -108.472780 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -25.274 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: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -323.899399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.899399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.920791 (E_RNA) where: Base-Base interactions energy: -218.560 where: short stacking energy: -104.234 Base-Backbone interact. energy: -0.537 local terms energy: -104.823044 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -24.748 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: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -313.944435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.944435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.159448 (E_RNA) where: Base-Base interactions energy: -205.608 where: short stacking energy: -96.457 Base-Backbone interact. energy: -0.314 local terms energy: -108.237881 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -24.574 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: 194 Temperature: 1.150000 Total energy: -318.941237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.941237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.950981 (E_RNA) where: Base-Base interactions energy: -210.986 where: short stacking energy: -99.921 Base-Backbone interact. energy: -0.467 local terms energy: -107.498035 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -24.811 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: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -233.176662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.176662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.197020 (E_RNA) where: Base-Base interactions energy: -140.740 where: short stacking energy: -78.380 Base-Backbone interact. energy: 2.040 local terms energy: -94.497140 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -18.509 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: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -234.158626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.158626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.262740 (E_RNA) where: Base-Base interactions energy: -146.528 where: short stacking energy: -69.851 Base-Backbone interact. energy: -0.447 local terms energy: -87.287515 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -14.136 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: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -213.329600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.329600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.431496 (E_RNA) where: Base-Base interactions energy: -120.954 where: short stacking energy: -70.527 Base-Backbone interact. energy: -0.504 local terms energy: -91.973757 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -18.034 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: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -202.249348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.249348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.658795 (E_RNA) where: Base-Base interactions energy: -113.295 where: short stacking energy: -58.615 Base-Backbone interact. energy: -0.346 local terms energy: -89.018303 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -6.307 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: 195 Temperature: 0.900000 Total energy: -372.058991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.058991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.083579 (E_RNA) where: Base-Base interactions energy: -249.920 where: short stacking energy: -125.243 Base-Backbone interact. energy: -0.103 local terms energy: -122.060403 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -31.833 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: 195 Temperature: 0.950000 Total energy: -364.655868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.655868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.688016 (E_RNA) where: Base-Base interactions energy: -243.707 where: short stacking energy: -118.959 Base-Backbone interact. energy: -0.538 local terms energy: -120.442765 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -30.615 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: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -343.704095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.704095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.787892 (E_RNA) where: Base-Base interactions energy: -228.740 where: short stacking energy: -113.343 Base-Backbone interact. energy: -0.668 local terms energy: -114.379810 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -327.558552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.558552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.614766 (E_RNA) where: Base-Base interactions energy: -209.439 where: short stacking energy: -96.161 Base-Backbone interact. energy: -1.994 local terms energy: -116.181527 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -26.323 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: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -325.802303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.802303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.809734 (E_RNA) where: Base-Base interactions energy: -220.306 where: short stacking energy: -104.025 Base-Backbone interact. energy: -0.366 local terms energy: -105.137126 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -19.600 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: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -318.780654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.780654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.861553 (E_RNA) where: Base-Base interactions energy: -211.144 where: short stacking energy: -101.068 Base-Backbone interact. energy: -0.094 local terms energy: -107.623326 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -25.188 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: 195 Temperature: 1.200000 Total energy: -232.684980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.684980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.729513 (E_RNA) where: Base-Base interactions energy: -134.430 where: short stacking energy: -64.544 Base-Backbone interact. energy: -1.014 local terms energy: -97.285867 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -19.010 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: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -274.244002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.244002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.293324 (E_RNA) where: Base-Base interactions energy: -173.790 where: short stacking energy: -81.042 Base-Backbone interact. energy: 0.411 local terms energy: -100.914591 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -25.739 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: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -217.498115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.498115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.512844 (E_RNA) where: Base-Base interactions energy: -121.454 where: short stacking energy: -75.052 Base-Backbone interact. energy: -0.087 local terms energy: -95.971637 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -16.174 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: 195 Temperature: 1.350000 Total energy: -191.632900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.632900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.650154 (E_RNA) where: Base-Base interactions energy: -119.151 where: short stacking energy: -72.417 Base-Backbone interact. energy: -0.264 local terms energy: -72.235948 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -2.773 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: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -367.976849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.976849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.986210 (E_RNA) where: Base-Base interactions energy: -238.544 where: short stacking energy: -116.224 Base-Backbone interact. energy: -0.748 local terms energy: -128.694622 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -28.294 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: 196 Temperature: 0.950000 Total energy: -367.635453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.635453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.905040 (E_RNA) where: Base-Base interactions energy: -250.025 where: short stacking energy: -123.465 Base-Backbone interact. energy: -0.488 local terms energy: -117.391881 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -335.407946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.407946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.520791 (E_RNA) where: Base-Base interactions energy: -219.491 where: short stacking energy: -109.100 Base-Backbone interact. energy: -0.387 local terms energy: -115.643107 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -30.157 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -329.514865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.514865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.620165 (E_RNA) where: Base-Base interactions energy: -208.630 where: short stacking energy: -102.974 Base-Backbone interact. energy: -1.081 local terms energy: -119.909136 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -27.770 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -318.653469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.653469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.020396 (E_RNA) where: Base-Base interactions energy: -203.502 where: short stacking energy: -103.361 Base-Backbone interact. energy: -0.315 local terms energy: -115.202564 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -22.931 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: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -324.889564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.889564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.966850 (E_RNA) where: Base-Base interactions energy: -207.725 where: short stacking energy: -104.156 Base-Backbone interact. energy: -0.244 local terms energy: -116.997234 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -24.693 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: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -284.677602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.677602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.867855 (E_RNA) where: Base-Base interactions energy: -185.244 where: short stacking energy: -88.000 Base-Backbone interact. energy: -0.184 local terms energy: -99.439790 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -26.928 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: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -236.586231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.586231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.756192 (E_RNA) where: Base-Base interactions energy: -135.622 where: short stacking energy: -65.946 Base-Backbone interact. energy: -0.813 local terms energy: -100.321285 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -13.045 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: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -222.506451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.506451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.080295 (E_RNA) where: Base-Base interactions energy: -122.862 where: short stacking energy: -69.913 Base-Backbone interact. energy: -0.517 local terms energy: -99.700800 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -13.652 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: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -210.156405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.156405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.198329 (E_RNA) where: Base-Base interactions energy: -108.683 where: short stacking energy: -58.998 Base-Backbone interact. energy: -0.614 local terms energy: -100.900930 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -17.143 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: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -366.786032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.786032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.813394 (E_RNA) where: Base-Base interactions energy: -240.451 where: short stacking energy: -116.610 Base-Backbone interact. energy: -0.018 local terms energy: -126.344064 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -24.826 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: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -375.064931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.064931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.212755 (E_RNA) where: Base-Base interactions energy: -254.206 where: short stacking energy: -122.415 Base-Backbone interact. energy: -1.905 local terms energy: -119.101920 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -32.366 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: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -344.712951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.712951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.821099 (E_RNA) where: Base-Base interactions energy: -227.481 where: short stacking energy: -118.706 Base-Backbone interact. energy: -0.137 local terms energy: -117.203877 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -30.811 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: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -331.554496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.554496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.590850 (E_RNA) where: Base-Base interactions energy: -221.958 where: short stacking energy: -102.547 Base-Backbone interact. energy: 0.169 local terms energy: -109.801847 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -28.303 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: 197 Temperature: 1.100000 Total energy: -329.118881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.118881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.319675 (E_RNA) where: Base-Base interactions energy: -224.053 where: short stacking energy: -96.658 Base-Backbone interact. energy: -0.062 local terms energy: -105.205166 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -23.840 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: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -278.013616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.013616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.049853 (E_RNA) where: Base-Base interactions energy: -176.797 where: short stacking energy: -77.056 Base-Backbone interact. energy: -1.087 local terms energy: -100.166351 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -15.362 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -313.799526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.799526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.114144 (E_RNA) where: Base-Base interactions energy: -211.890 where: short stacking energy: -98.728 Base-Backbone interact. energy: 1.845 local terms energy: -104.069851 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -28.934 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: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -249.270511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.270511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.280961 (E_RNA) where: Base-Base interactions energy: -142.013 where: short stacking energy: -78.363 Base-Backbone interact. energy: -0.790 local terms energy: -106.478056 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -19.212 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: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -215.900282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.900282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.065029 (E_RNA) where: Base-Base interactions energy: -135.361 where: short stacking energy: -80.707 Base-Backbone interact. energy: -0.502 local terms energy: -80.202180 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -15.333 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -193.725918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.725918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.137770 (E_RNA) where: Base-Base interactions energy: -114.656 where: short stacking energy: -55.773 Base-Backbone interact. energy: 0.419 local terms energy: -79.900268 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -15.232 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -385.341559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.341559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.344566 (E_RNA) where: Base-Base interactions energy: -264.290 where: short stacking energy: -123.952 Base-Backbone interact. energy: -0.399 local terms energy: -120.655629 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -32.934 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: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -357.242618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.242618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.251091 (E_RNA) where: Base-Base interactions energy: -239.887 where: short stacking energy: -121.806 Base-Backbone interact. energy: -0.524 local terms energy: -116.840347 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -26.590 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: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -347.061790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.061790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.160693 (E_RNA) where: Base-Base interactions energy: -229.393 where: short stacking energy: -111.771 Base-Backbone interact. energy: -2.177 local terms energy: -115.590320 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -28.325 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: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -337.337708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.337708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.434474 (E_RNA) where: Base-Base interactions energy: -222.015 where: short stacking energy: -110.404 Base-Backbone interact. energy: -0.939 local terms energy: -114.480512 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -24.556 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: 198 Temperature: 1.100000 Total energy: -321.932597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.932597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.959888 (E_RNA) where: Base-Base interactions energy: -212.317 where: short stacking energy: -98.262 Base-Backbone interact. energy: 0.077 local terms energy: -109.719835 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -25.745 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: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -307.255575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.255575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.714311 (E_RNA) where: Base-Base interactions energy: -205.718 where: short stacking energy: -101.081 Base-Backbone interact. energy: -0.196 local terms energy: -101.799690 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -28.290 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: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -315.024632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.024632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.421285 (E_RNA) where: Base-Base interactions energy: -205.906 where: short stacking energy: -100.784 Base-Backbone interact. energy: -0.006 local terms energy: -109.508828 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -27.183 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -242.871620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.871620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.923240 (E_RNA) where: Base-Base interactions energy: -141.009 where: short stacking energy: -78.605 Base-Backbone interact. energy: -0.222 local terms energy: -101.692358 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -15.195 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: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -204.808265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.808265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.827231 (E_RNA) where: Base-Base interactions energy: -120.958 where: short stacking energy: -68.775 Base-Backbone interact. energy: -1.959 local terms energy: -81.909928 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -3.367 tors. eta vs tors. theta energy: -15.070 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: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -207.527808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.527808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.564848 (E_RNA) where: Base-Base interactions energy: -132.936 where: short stacking energy: -73.151 Base-Backbone interact. energy: -0.872 local terms energy: -73.756932 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -11.968 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -14.372 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: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -382.755164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.755164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.980630 (E_RNA) where: Base-Base interactions energy: -260.989 where: short stacking energy: -122.646 Base-Backbone interact. energy: -0.141 local terms energy: -121.850901 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -32.491 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: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -363.573200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.573200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.612114 (E_RNA) where: Base-Base interactions energy: -246.664 where: short stacking energy: -124.699 Base-Backbone interact. energy: -0.096 local terms energy: -116.851726 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -31.573 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: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -346.117697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.117697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.136485 (E_RNA) where: Base-Base interactions energy: -224.443 where: short stacking energy: -103.436 Base-Backbone interact. energy: -0.061 local terms energy: -121.632108 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -27.220 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: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -320.180599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.180599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.194236 (E_RNA) where: Base-Base interactions energy: -213.166 where: short stacking energy: -104.094 Base-Backbone interact. energy: -0.824 local terms energy: -106.204657 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -23.214 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: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -331.942173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.942173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.037406 (E_RNA) where: Base-Base interactions energy: -211.797 where: short stacking energy: -108.367 Base-Backbone interact. energy: -0.678 local terms energy: -119.562770 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -26.470 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -316.203018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.203018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.269526 (E_RNA) where: Base-Base interactions energy: -212.503 where: short stacking energy: -96.369 Base-Backbone interact. energy: -0.421 local terms energy: -103.344811 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -24.311 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: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -303.820450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.820450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.943299 (E_RNA) where: Base-Base interactions energy: -205.179 where: short stacking energy: -102.335 Base-Backbone interact. energy: -0.881 local terms energy: -97.882555 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -25.260 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: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -222.922511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.922511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.922511 (E_RNA) where: Base-Base interactions energy: -128.788 where: short stacking energy: -60.869 Base-Backbone interact. energy: -0.219 local terms energy: -93.915443 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -12.761 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: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -257.291387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.291387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.522856 (E_RNA) where: Base-Base interactions energy: -174.049 where: short stacking energy: -77.558 Base-Backbone interact. energy: -0.135 local terms energy: -83.338958 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -8.977 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: 199 Temperature: 1.350000 Total energy: -203.380278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.380278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.699152 (E_RNA) where: Base-Base interactions energy: -121.682 where: short stacking energy: -76.888 Base-Backbone interact. energy: -0.100 local terms energy: -81.917485 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -11.852 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -352.925147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.925147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.938518 (E_RNA) where: Base-Base interactions energy: -231.841 where: short stacking energy: -108.821 Base-Backbone interact. energy: -1.956 local terms energy: -119.141205 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -23.352 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: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -383.409125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.409125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.540445 (E_RNA) where: Base-Base interactions energy: -251.515 where: short stacking energy: -118.047 Base-Backbone interact. energy: -0.188 local terms energy: -131.837510 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -357.051084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.051084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.119944 (E_RNA) where: Base-Base interactions energy: -232.064 where: short stacking energy: -122.211 Base-Backbone interact. energy: -0.917 local terms energy: -124.139016 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -32.555 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: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -337.031666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.031666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.044448 (E_RNA) where: Base-Base interactions energy: -230.739 where: short stacking energy: -114.934 Base-Backbone interact. energy: -0.595 local terms energy: -105.710386 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -25.190 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: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -323.975625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.975625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.076646 (E_RNA) where: Base-Base interactions energy: -214.589 where: short stacking energy: -101.305 Base-Backbone interact. energy: 1.085 local terms energy: -110.572851 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -26.807 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: 200 Temperature: 1.150000 Total energy: -329.057091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.057091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.226445 (E_RNA) where: Base-Base interactions energy: -217.535 where: short stacking energy: -105.672 Base-Backbone interact. energy: -0.974 local terms energy: -110.717696 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -24.493 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: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -306.849819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.849819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.924060 (E_RNA) where: Base-Base interactions energy: -200.880 where: short stacking energy: -97.529 Base-Backbone interact. energy: -0.281 local terms energy: -105.763440 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -22.772 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: 200 Temperature: 1.250000 Total energy: -222.622408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.622408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.853628 (E_RNA) where: Base-Base interactions energy: -124.905 where: short stacking energy: -68.174 Base-Backbone interact. energy: -1.900 local terms energy: -96.048441 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -14.625 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: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -211.805037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.805037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.891322 (E_RNA) where: Base-Base interactions energy: -127.765 where: short stacking energy: -73.504 Base-Backbone interact. energy: -0.339 local terms energy: -83.786730 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -10.454 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: 200 Temperature: 1.350000 Total energy: -200.799236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.799236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.937364 (E_RNA) where: Base-Base interactions energy: -134.003 where: short stacking energy: -82.401 Base-Backbone interact. energy: -0.238 local terms energy: -66.696923 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: 2.425 tors. eta vs tors. theta energy: -12.441 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: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -369.071000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.071000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.071000 (E_RNA) where: Base-Base interactions energy: -238.868 where: short stacking energy: -112.950 Base-Backbone interact. energy: -2.944 local terms energy: -127.259148 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -32.193 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: 201 Temperature: 0.950000 Total energy: -381.669321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.669321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.946740 (E_RNA) where: Base-Base interactions energy: -255.860 where: short stacking energy: -125.116 Base-Backbone interact. energy: -0.507 local terms energy: -125.579899 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -30.996 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -362.969910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.969910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.055372 (E_RNA) where: Base-Base interactions energy: -238.760 where: short stacking energy: -109.644 Base-Backbone interact. energy: -0.336 local terms energy: -123.959242 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -30.175 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: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -346.616866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.616866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.081116 (E_RNA) where: Base-Base interactions energy: -229.535 where: short stacking energy: -114.107 Base-Backbone interact. energy: -0.828 local terms energy: -116.718871 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -29.660 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: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -322.594836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.594836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.629251 (E_RNA) where: Base-Base interactions energy: -205.147 where: short stacking energy: -103.491 Base-Backbone interact. energy: -0.893 local terms energy: -116.589038 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -24.109 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: 201 Temperature: 1.150000 Total energy: -335.639526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.639526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.727326 (E_RNA) where: Base-Base interactions energy: -218.930 where: short stacking energy: -110.449 Base-Backbone interact. energy: -0.345 local terms energy: -116.452574 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -26.045 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -307.902063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.902063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.959637 (E_RNA) where: Base-Base interactions energy: -199.712 where: short stacking energy: -97.427 Base-Backbone interact. energy: -0.286 local terms energy: -107.961444 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -26.727 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: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -220.537466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.537466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.602709 (E_RNA) where: Base-Base interactions energy: -127.704 where: short stacking energy: -70.759 Base-Backbone interact. energy: -0.488 local terms energy: -92.410649 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -14.327 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: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -211.600942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.600942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.600942 (E_RNA) where: Base-Base interactions energy: -129.301 where: short stacking energy: -78.281 Base-Backbone interact. energy: -0.209 local terms energy: -82.091419 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -16.072 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: 201 Temperature: 1.350000 Total energy: -200.545014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.545014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.816065 (E_RNA) where: Base-Base interactions energy: -121.527 where: short stacking energy: -60.934 Base-Backbone interact. energy: -0.531 local terms energy: -78.758410 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -10.303 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -7.855 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: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -382.339810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.339810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.359483 (E_RNA) where: Base-Base interactions energy: -261.237 where: short stacking energy: -128.192 Base-Backbone interact. energy: -0.720 local terms energy: -120.402632 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -30.355 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: 202 Temperature: 0.950000 Total energy: -355.697185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.697185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.698457 (E_RNA) where: Base-Base interactions energy: -241.412 where: short stacking energy: -118.173 Base-Backbone interact. energy: -0.363 local terms energy: -113.923397 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -33.484 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -359.601876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.601876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.669818 (E_RNA) where: Base-Base interactions energy: -242.033 where: short stacking energy: -113.060 Base-Backbone interact. energy: -2.323 local terms energy: -115.313792 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -28.929 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: 202 Temperature: 1.050000 Total energy: -346.079987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.079987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.162903 (E_RNA) where: Base-Base interactions energy: -230.520 where: short stacking energy: -112.167 Base-Backbone interact. energy: -0.370 local terms energy: -115.273084 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -29.414 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -323.143810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.143810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.211161 (E_RNA) where: Base-Base interactions energy: -214.845 where: short stacking energy: -103.177 Base-Backbone interact. energy: -0.811 local terms energy: -107.554924 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -24.228 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: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -310.568017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.568017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.646608 (E_RNA) where: Base-Base interactions energy: -212.203 where: short stacking energy: -102.547 Base-Backbone interact. energy: -0.448 local terms energy: -97.995432 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -22.474 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: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -299.274310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.274310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.390482 (E_RNA) where: Base-Base interactions energy: -203.124 where: short stacking energy: -100.515 Base-Backbone interact. energy: -0.175 local terms energy: -96.091235 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -20.864 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: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -232.236262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.236262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.573870 (E_RNA) where: Base-Base interactions energy: -138.313 where: short stacking energy: -80.224 Base-Backbone interact. energy: -0.648 local terms energy: -93.613370 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -13.582 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: 202 Temperature: 1.300000 Total energy: -198.788692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.788692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.808517 (E_RNA) where: Base-Base interactions energy: -114.657 where: short stacking energy: -54.972 Base-Backbone interact. energy: -0.346 local terms energy: -83.805815 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -12.879 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -10.404 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: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -217.369247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.369247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.615750 (E_RNA) where: Base-Base interactions energy: -133.528 where: short stacking energy: -54.543 Base-Backbone interact. energy: 0.007 local terms energy: -84.094442 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -9.964 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: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -397.170855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.170855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.174411 (E_RNA) where: Base-Base interactions energy: -269.273 where: short stacking energy: -127.880 Base-Backbone interact. energy: -1.155 local terms energy: -126.746849 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -363.328354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.328354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.371934 (E_RNA) where: Base-Base interactions energy: -243.637 where: short stacking energy: -115.392 Base-Backbone interact. energy: -0.528 local terms energy: -119.207175 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -342.640691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.640691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.783568 (E_RNA) where: Base-Base interactions energy: -219.248 where: short stacking energy: -104.933 Base-Backbone interact. energy: -2.825 local terms energy: -120.709917 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -27.643 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -322.427298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.427298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.437695 (E_RNA) where: Base-Base interactions energy: -213.036 where: short stacking energy: -101.510 Base-Backbone interact. energy: -0.189 local terms energy: -109.212265 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -19.175 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: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -337.619925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.619925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.660705 (E_RNA) where: Base-Base interactions energy: -231.923 where: short stacking energy: -117.532 Base-Backbone interact. energy: -0.579 local terms energy: -105.159012 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -29.454 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: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -310.795106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.795106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.940875 (E_RNA) where: Base-Base interactions energy: -202.789 where: short stacking energy: -92.595 Base-Backbone interact. energy: -0.988 local terms energy: -107.164140 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -20.004 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: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -323.814656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.814656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.840686 (E_RNA) where: Base-Base interactions energy: -216.377 where: short stacking energy: -109.018 Base-Backbone interact. energy: -1.843 local terms energy: -105.621177 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -22.947 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: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -220.642481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.642481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.663871 (E_RNA) where: Base-Base interactions energy: -125.590 where: short stacking energy: -73.753 Base-Backbone interact. energy: -0.970 local terms energy: -94.103641 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -17.952 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -205.480451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.480451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.539360 (E_RNA) where: Base-Base interactions energy: -129.915 where: short stacking energy: -67.034 Base-Backbone interact. energy: -1.577 local terms energy: -74.047523 where: bonds (distance) C4'-P energy: -6.943 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -13.703 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: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -207.087489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.087489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.241774 (E_RNA) where: Base-Base interactions energy: -124.307 where: short stacking energy: -64.578 Base-Backbone interact. energy: -0.690 local terms energy: -82.244034 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -10.988 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: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -385.470013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.470013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.496922 (E_RNA) where: Base-Base interactions energy: -265.819 where: short stacking energy: -120.181 Base-Backbone interact. energy: -0.943 local terms energy: -118.735204 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -32.956 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: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -363.578907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.578907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.601179 (E_RNA) where: Base-Base interactions energy: -244.988 where: short stacking energy: -126.862 Base-Backbone interact. energy: -0.810 local terms energy: -117.803156 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -29.981 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: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -341.673345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.673345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.772859 (E_RNA) where: Base-Base interactions energy: -225.307 where: short stacking energy: -103.863 Base-Backbone interact. energy: -0.247 local terms energy: -116.218289 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -27.547 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -338.225057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.225057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.245573 (E_RNA) where: Base-Base interactions energy: -218.122 where: short stacking energy: -106.290 Base-Backbone interact. energy: -1.103 local terms energy: -119.021137 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -28.356 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: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -330.106294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.106294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.136456 (E_RNA) where: Base-Base interactions energy: -217.229 where: short stacking energy: -90.346 Base-Backbone interact. energy: -1.638 local terms energy: -111.269397 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -25.542 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: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -312.713268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.713268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.780495 (E_RNA) where: Base-Base interactions energy: -202.679 where: short stacking energy: -88.525 Base-Backbone interact. energy: -0.364 local terms energy: -109.737851 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -24.857 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: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -301.629841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.629841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.670490 (E_RNA) where: Base-Base interactions energy: -186.814 where: short stacking energy: -88.823 Base-Backbone interact. energy: -0.169 local terms energy: -114.687543 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -23.434 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: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -241.667903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.667903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.749303 (E_RNA) where: Base-Base interactions energy: -136.010 where: short stacking energy: -82.066 Base-Backbone interact. energy: -0.106 local terms energy: -105.633192 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -24.624 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: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -239.394079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.394079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.453200 (E_RNA) where: Base-Base interactions energy: -147.573 where: short stacking energy: -79.697 Base-Backbone interact. energy: -0.082 local terms energy: -91.798768 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -18.996 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: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -222.116538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.116538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.454540 (E_RNA) where: Base-Base interactions energy: -135.902 where: short stacking energy: -85.316 Base-Backbone interact. energy: -0.226 local terms energy: -86.326545 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -17.681 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: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -389.135749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.135749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.270664 (E_RNA) where: Base-Base interactions energy: -257.779 where: short stacking energy: -112.289 Base-Backbone interact. energy: -1.070 local terms energy: -130.421588 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -28.664 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: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -364.864938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.864938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.900525 (E_RNA) where: Base-Base interactions energy: -246.644 where: short stacking energy: -116.505 Base-Backbone interact. energy: -0.513 local terms energy: -117.743787 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -30.552 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: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -350.061157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.061157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.063686 (E_RNA) where: Base-Base interactions energy: -239.673 where: short stacking energy: -118.246 Base-Backbone interact. energy: -1.096 local terms energy: -109.295223 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -348.487469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.487469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.487469 (E_RNA) where: Base-Base interactions energy: -237.193 where: short stacking energy: -102.242 Base-Backbone interact. energy: -0.794 local terms energy: -110.499637 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -24.510 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: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -339.955711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.955711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.100653 (E_RNA) where: Base-Base interactions energy: -229.600 where: short stacking energy: -104.080 Base-Backbone interact. energy: -3.059 local terms energy: -107.441866 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -28.142 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: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -296.164580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.164580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.223994 (E_RNA) where: Base-Base interactions energy: -200.908 where: short stacking energy: -92.272 Base-Backbone interact. energy: 0.073 local terms energy: -95.388986 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -20.857 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: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -316.122225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.122225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.237899 (E_RNA) where: Base-Base interactions energy: -206.656 where: short stacking energy: -90.949 Base-Backbone interact. energy: 0.368 local terms energy: -109.949461 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -22.070 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: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -224.835705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.835705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.935383 (E_RNA) where: Base-Base interactions energy: -134.531 where: short stacking energy: -70.201 Base-Backbone interact. energy: -1.094 local terms energy: -89.311203 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -11.046 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: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -192.038069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.038069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.649293 (E_RNA) where: Base-Base interactions energy: -115.866 where: short stacking energy: -59.232 Base-Backbone interact. energy: -0.436 local terms energy: -76.347451 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -9.167 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: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -214.288784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.288784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.506028 (E_RNA) where: Base-Base interactions energy: -131.841 where: short stacking energy: -60.215 Base-Backbone interact. energy: -0.570 local terms energy: -82.095510 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -10.240 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: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -369.954657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.954657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.956639 (E_RNA) where: Base-Base interactions energy: -246.563 where: short stacking energy: -116.786 Base-Backbone interact. energy: -0.182 local terms energy: -123.211107 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -31.627 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -372.344962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.344962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.305237 (E_RNA) where: Base-Base interactions energy: -255.160 where: short stacking energy: -116.894 Base-Backbone interact. energy: -0.100 local terms energy: -118.045991 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -25.813 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -354.848176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.848176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.992091 (E_RNA) where: Base-Base interactions energy: -238.953 where: short stacking energy: -116.033 Base-Backbone interact. energy: -0.654 local terms energy: -115.385884 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -28.250 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -345.499925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.499925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.600112 (E_RNA) where: Base-Base interactions energy: -236.170 where: short stacking energy: -109.505 Base-Backbone interact. energy: -0.191 local terms energy: -109.238977 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -31.331 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: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -320.388459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.388459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.448983 (E_RNA) where: Base-Base interactions energy: -209.623 where: short stacking energy: -94.125 Base-Backbone interact. energy: 0.977 local terms energy: -111.803251 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -23.749 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -293.683056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.683056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.908485 (E_RNA) where: Base-Base interactions energy: -189.096 where: short stacking energy: -101.151 Base-Backbone interact. energy: -0.138 local terms energy: -104.674390 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -302.989981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.989981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.387550 (E_RNA) where: Base-Base interactions energy: -203.078 where: short stacking energy: -97.446 Base-Backbone interact. energy: 1.173 local terms energy: -101.482513 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -19.143 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -220.748126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.748126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.130291 (E_RNA) where: Base-Base interactions energy: -120.920 where: short stacking energy: -70.409 Base-Backbone interact. energy: -0.070 local terms energy: -100.140362 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -18.567 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: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -215.372111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.372111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.388321 (E_RNA) where: Base-Base interactions energy: -139.327 where: short stacking energy: -76.643 Base-Backbone interact. energy: -0.463 local terms energy: -75.598255 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -15.694 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: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -207.591782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.591782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.604323 (E_RNA) where: Base-Base interactions energy: -109.598 where: short stacking energy: -51.781 Base-Backbone interact. energy: 0.656 local terms energy: -98.662981 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -16.376 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: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -361.074767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.074767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.179918 (E_RNA) where: Base-Base interactions energy: -237.687 where: short stacking energy: -120.938 Base-Backbone interact. energy: -0.074 local terms energy: -123.418352 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -373.016391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.016391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.148164 (E_RNA) where: Base-Base interactions energy: -259.799 where: short stacking energy: -114.523 Base-Backbone interact. energy: -1.269 local terms energy: -112.080644 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -23.434 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: 207 Temperature: 1.000000 Total energy: -348.522889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.522889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.522889 (E_RNA) where: Base-Base interactions energy: -224.449 where: short stacking energy: -111.446 Base-Backbone interact. energy: -1.432 local terms energy: -122.641862 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -29.358 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: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -331.046976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.046976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.070731 (E_RNA) where: Base-Base interactions energy: -227.001 where: short stacking energy: -112.665 Base-Backbone interact. energy: 0.582 local terms energy: -104.651150 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -26.185 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: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -336.676662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.676662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.901034 (E_RNA) where: Base-Base interactions energy: -233.782 where: short stacking energy: -122.491 Base-Backbone interact. energy: 0.136 local terms energy: -103.255899 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -28.054 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: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -312.146210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.146210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.146210 (E_RNA) where: Base-Base interactions energy: -208.131 where: short stacking energy: -92.073 Base-Backbone interact. energy: -0.647 local terms energy: -103.368391 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -22.736 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: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -292.818555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.818555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.934736 (E_RNA) where: Base-Base interactions energy: -200.557 where: short stacking energy: -92.140 Base-Backbone interact. energy: -0.924 local terms energy: -91.453263 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -18.693 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: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -217.396928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.396928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.452588 (E_RNA) where: Base-Base interactions energy: -126.966 where: short stacking energy: -75.046 Base-Backbone interact. energy: -0.235 local terms energy: -90.250933 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -17.149 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: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -198.861445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.861445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.897241 (E_RNA) where: Base-Base interactions energy: -127.522 where: short stacking energy: -53.765 Base-Backbone interact. energy: -0.334 local terms energy: -71.040671 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -12.351 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -3.977 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: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -202.874578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.874578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.119865 (E_RNA) where: Base-Base interactions energy: -117.941 where: short stacking energy: -61.733 Base-Backbone interact. energy: -0.048 local terms energy: -85.131173 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -10.598 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: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -380.661390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.661390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.672364 (E_RNA) where: Base-Base interactions energy: -256.224 where: short stacking energy: -114.598 Base-Backbone interact. energy: -0.267 local terms energy: -124.181190 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -27.739 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: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -363.232802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.232802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.240255 (E_RNA) where: Base-Base interactions energy: -247.865 where: short stacking energy: -114.223 Base-Backbone interact. energy: -0.677 local terms energy: -114.698116 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -29.395 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: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -350.433549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.433549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.467784 (E_RNA) where: Base-Base interactions energy: -232.613 where: short stacking energy: -112.724 Base-Backbone interact. energy: -0.549 local terms energy: -117.305281 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -360.319727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.319727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.441593 (E_RNA) where: Base-Base interactions energy: -247.891 where: short stacking energy: -108.706 Base-Backbone interact. energy: -1.271 local terms energy: -111.279151 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -321.901847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.901847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.070989 (E_RNA) where: Base-Base interactions energy: -210.954 where: short stacking energy: -99.808 Base-Backbone interact. energy: -0.047 local terms energy: -111.070358 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -24.324 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: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -331.510064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.510064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.753994 (E_RNA) where: Base-Base interactions energy: -223.958 where: short stacking energy: -101.721 Base-Backbone interact. energy: -1.374 local terms energy: -106.421187 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -23.989 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: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -292.729204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.729204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.954269 (E_RNA) where: Base-Base interactions energy: -196.872 where: short stacking energy: -88.357 Base-Backbone interact. energy: -0.082 local terms energy: -96.000777 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -14.788 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: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -247.031317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.031317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.096052 (E_RNA) where: Base-Base interactions energy: -146.166 where: short stacking energy: -70.636 Base-Backbone interact. energy: -0.679 local terms energy: -100.251039 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -13.956 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: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -200.105430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.105430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.134188 (E_RNA) where: Base-Base interactions energy: -127.658 where: short stacking energy: -69.539 Base-Backbone interact. energy: -1.298 local terms energy: -71.178090 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -5.591 tors. eta vs tors. theta energy: -16.381 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: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -194.934426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.934426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.948076 (E_RNA) where: Base-Base interactions energy: -124.680 where: short stacking energy: -60.113 Base-Backbone interact. energy: 1.309 local terms energy: -71.576720 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -3.904 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: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -399.735960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.735960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.832356 (E_RNA) where: Base-Base interactions energy: -269.154 where: short stacking energy: -130.016 Base-Backbone interact. energy: -0.917 local terms energy: -129.761074 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -370.040918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.040918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.073364 (E_RNA) where: Base-Base interactions energy: -243.238 where: short stacking energy: -117.858 Base-Backbone interact. energy: -0.814 local terms energy: -126.021304 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -31.518 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: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -346.230885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.230885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.379285 (E_RNA) where: Base-Base interactions energy: -239.251 where: short stacking energy: -114.813 Base-Backbone interact. energy: -2.236 local terms energy: -104.892129 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -30.362 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: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -361.068690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.068690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.286558 (E_RNA) where: Base-Base interactions energy: -241.395 where: short stacking energy: -113.817 Base-Backbone interact. energy: 3.093 local terms energy: -122.984440 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -30.679 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: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -319.309700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.309700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.712447 (E_RNA) where: Base-Base interactions energy: -202.644 where: short stacking energy: -101.459 Base-Backbone interact. energy: -0.717 local terms energy: -116.350785 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -28.826 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -321.833499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.833499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.878237 (E_RNA) where: Base-Base interactions energy: -209.160 where: short stacking energy: -105.899 Base-Backbone interact. energy: -0.207 local terms energy: -112.510799 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -29.790 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: 209 Temperature: 1.200000 Total energy: -310.864978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.864978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.904574 (E_RNA) where: Base-Base interactions energy: -209.382 where: short stacking energy: -104.985 Base-Backbone interact. energy: -0.429 local terms energy: -101.093535 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -10.493 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -27.133 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: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -267.297269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.297269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.539058 (E_RNA) where: Base-Base interactions energy: -164.170 where: short stacking energy: -80.958 Base-Backbone interact. energy: -0.233 local terms energy: -103.136303 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -18.931 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: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -207.419656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.419656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.972725 (E_RNA) where: Base-Base interactions energy: -118.749 where: short stacking energy: -59.168 Base-Backbone interact. energy: -0.224 local terms energy: -88.999588 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -208.189213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.189213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.550304 (E_RNA) where: Base-Base interactions energy: -127.737 where: short stacking energy: -71.021 Base-Backbone interact. energy: 1.657 local terms energy: -82.470868 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -12.075 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: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -386.953606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.953606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.968583 (E_RNA) where: Base-Base interactions energy: -266.606 where: short stacking energy: -128.079 Base-Backbone interact. energy: -0.739 local terms energy: -119.624208 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -372.924312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.924312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.942427 (E_RNA) where: Base-Base interactions energy: -250.130 where: short stacking energy: -117.292 Base-Backbone interact. energy: -1.421 local terms energy: -121.391816 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -28.825 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: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -374.504639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.504639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.676048 (E_RNA) where: Base-Base interactions energy: -255.444 where: short stacking energy: -119.803 Base-Backbone interact. energy: 0.524 local terms energy: -119.756451 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -30.262 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: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -346.466008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.466008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.484386 (E_RNA) where: Base-Base interactions energy: -220.880 where: short stacking energy: -104.557 Base-Backbone interact. energy: -0.115 local terms energy: -125.489608 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -33.059 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: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -329.165484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.165484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.193233 (E_RNA) where: Base-Base interactions energy: -221.173 where: short stacking energy: -99.800 Base-Backbone interact. energy: -0.498 local terms energy: -107.522197 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -24.663 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: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -315.697136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.697136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.868402 (E_RNA) where: Base-Base interactions energy: -205.544 where: short stacking energy: -99.013 Base-Backbone interact. energy: -0.647 local terms energy: -109.677454 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -24.226 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: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -312.134997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.134997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.432898 (E_RNA) where: Base-Base interactions energy: -205.874 where: short stacking energy: -101.793 Base-Backbone interact. energy: -0.386 local terms energy: -106.172712 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -27.388 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: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -290.145761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.145761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.145761 (E_RNA) where: Base-Base interactions energy: -189.903 where: short stacking energy: -83.225 Base-Backbone interact. energy: -1.081 local terms energy: -99.161375 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -19.918 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: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -217.626741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.626741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.650144 (E_RNA) where: Base-Base interactions energy: -114.762 where: short stacking energy: -63.383 Base-Backbone interact. energy: 1.050 local terms energy: -103.938596 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -14.065 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: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -199.908381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.908381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.227139 (E_RNA) where: Base-Base interactions energy: -126.455 where: short stacking energy: -74.870 Base-Backbone interact. energy: 2.102 local terms energy: -75.874092 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -6.099 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -392.955586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.955586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.110951 (E_RNA) where: Base-Base interactions energy: -265.803 where: short stacking energy: -123.621 Base-Backbone interact. energy: -2.960 local terms energy: -124.348585 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -32.670 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -381.891702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.891702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.954488 (E_RNA) where: Base-Base interactions energy: -255.014 where: short stacking energy: -113.998 Base-Backbone interact. energy: -0.150 local terms energy: -126.790952 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -33.095 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: 211 Temperature: 1.000000 Total energy: -351.681735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.681735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.731099 (E_RNA) where: Base-Base interactions energy: -238.458 where: short stacking energy: -98.555 Base-Backbone interact. energy: -0.100 local terms energy: -113.172813 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -27.906 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -347.792651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.792651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.833749 (E_RNA) where: Base-Base interactions energy: -231.012 where: short stacking energy: -110.653 Base-Backbone interact. energy: -0.035 local terms energy: -116.786846 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -30.307 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: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -337.337044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.337044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.362230 (E_RNA) where: Base-Base interactions energy: -225.617 where: short stacking energy: -106.498 Base-Backbone interact. energy: 0.040 local terms energy: -111.785031 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -29.408 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: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -313.331377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.331377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.480580 (E_RNA) where: Base-Base interactions energy: -212.368 where: short stacking energy: -105.948 Base-Backbone interact. energy: 0.295 local terms energy: -101.407187 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -20.154 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: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -310.607510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.607510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.645307 (E_RNA) where: Base-Base interactions energy: -225.471 where: short stacking energy: -101.167 Base-Backbone interact. energy: -0.326 local terms energy: -84.848515 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -21.524 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: 211 Temperature: 1.250000 Total energy: -286.304199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.304199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.331447 (E_RNA) where: Base-Base interactions energy: -176.021 where: short stacking energy: -85.269 Base-Backbone interact. energy: -0.210 local terms energy: -110.100464 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -22.167 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: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -241.480858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.480858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.480858 (E_RNA) where: Base-Base interactions energy: -144.301 where: short stacking energy: -69.141 Base-Backbone interact. energy: -1.160 local terms energy: -96.020447 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -18.880 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: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -213.848744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.848744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.934354 (E_RNA) where: Base-Base interactions energy: -127.691 where: short stacking energy: -67.367 Base-Backbone interact. energy: -0.129 local terms energy: -86.115145 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -10.854 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -393.681938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.681938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.737860 (E_RNA) where: Base-Base interactions energy: -267.629 where: short stacking energy: -122.522 Base-Backbone interact. energy: -0.211 local terms energy: -125.897891 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -33.517 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: 212 Temperature: 0.950000 Total energy: -388.776741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.776741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.839562 (E_RNA) where: Base-Base interactions energy: -271.921 where: short stacking energy: -119.656 Base-Backbone interact. energy: -0.901 local terms energy: -116.017570 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -28.162 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: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -344.905972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.905972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.905972 (E_RNA) where: Base-Base interactions energy: -219.798 where: short stacking energy: -98.886 Base-Backbone interact. energy: -0.982 local terms energy: -124.125577 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -26.769 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: 212 Temperature: 1.050000 Total energy: -345.323702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.323702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.347851 (E_RNA) where: Base-Base interactions energy: -228.238 where: short stacking energy: -106.526 Base-Backbone interact. energy: -0.674 local terms energy: -116.435447 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -28.944 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: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -326.516108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.516108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.597051 (E_RNA) where: Base-Base interactions energy: -212.595 where: short stacking energy: -98.696 Base-Backbone interact. energy: -0.133 local terms energy: -113.868228 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -24.623 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: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -327.428484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.428484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.746049 (E_RNA) where: Base-Base interactions energy: -213.745 where: short stacking energy: -104.394 Base-Backbone interact. energy: -0.726 local terms energy: -113.274314 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -25.630 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: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -314.800028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.800028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.825626 (E_RNA) where: Base-Base interactions energy: -212.887 where: short stacking energy: -95.839 Base-Backbone interact. energy: 1.455 local terms energy: -103.393677 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -288.370835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.370835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.468817 (E_RNA) where: Base-Base interactions energy: -190.680 where: short stacking energy: -92.393 Base-Backbone interact. energy: -0.149 local terms energy: -97.639668 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -22.307 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: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -218.778387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.778387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.986730 (E_RNA) where: Base-Base interactions energy: -131.801 where: short stacking energy: -67.607 Base-Backbone interact. energy: -0.259 local terms energy: -86.926210 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -15.651 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: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -196.998744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.998744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.168466 (E_RNA) where: Base-Base interactions energy: -112.577 where: short stacking energy: -61.371 Base-Backbone interact. energy: -0.273 local terms energy: -84.318666 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -10.194 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: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -390.274149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.274149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.519515 (E_RNA) where: Base-Base interactions energy: -262.782 where: short stacking energy: -126.416 Base-Backbone interact. energy: -1.665 local terms energy: -126.072197 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -32.947 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -371.354484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.354484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.461675 (E_RNA) where: Base-Base interactions energy: -247.162 where: short stacking energy: -107.200 Base-Backbone interact. energy: -1.092 local terms energy: -123.207506 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -31.059 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: 213 Temperature: 1.000000 Total energy: -358.419631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.419631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.513864 (E_RNA) where: Base-Base interactions energy: -230.306 where: short stacking energy: -123.246 Base-Backbone interact. energy: 0.750 local terms energy: -128.957011 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -33.215 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: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -337.968706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.968706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.185124 (E_RNA) where: Base-Base interactions energy: -226.241 where: short stacking energy: -100.368 Base-Backbone interact. energy: -0.052 local terms energy: -111.891536 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -23.655 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: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -324.525618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.525618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.546521 (E_RNA) where: Base-Base interactions energy: -207.065 where: short stacking energy: -101.487 Base-Backbone interact. energy: -0.264 local terms energy: -117.217459 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -24.974 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -328.760551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.760551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.981310 (E_RNA) where: Base-Base interactions energy: -209.969 where: short stacking energy: -107.416 Base-Backbone interact. energy: -0.663 local terms energy: -118.349291 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -30.196 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: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -277.203487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.203487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.241703 (E_RNA) where: Base-Base interactions energy: -190.923 where: short stacking energy: -89.424 Base-Backbone interact. energy: -0.137 local terms energy: -86.181497 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -18.648 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: 213 Temperature: 1.250000 Total energy: -310.919902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.919902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.122726 (E_RNA) where: Base-Base interactions energy: -202.161 where: short stacking energy: -91.829 Base-Backbone interact. energy: -0.345 local terms energy: -108.616591 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -233.875842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.875842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.875842 (E_RNA) where: Base-Base interactions energy: -151.418 where: short stacking energy: -71.486 Base-Backbone interact. energy: -0.868 local terms energy: -81.590316 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -13.286 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: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -202.992611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.992611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.034155 (E_RNA) where: Base-Base interactions energy: -120.013 where: short stacking energy: -63.446 Base-Backbone interact. energy: -0.472 local terms energy: -82.549173 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -11.113 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: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -395.136710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.136710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.147495 (E_RNA) where: Base-Base interactions energy: -267.382 where: short stacking energy: -126.425 Base-Backbone interact. energy: -1.020 local terms energy: -126.745959 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -31.337 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: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -363.035502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.035502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.066578 (E_RNA) where: Base-Base interactions energy: -238.536 where: short stacking energy: -125.537 Base-Backbone interact. energy: -0.507 local terms energy: -124.023911 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -28.266 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: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -335.284677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.284677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.330013 (E_RNA) where: Base-Base interactions energy: -219.092 where: short stacking energy: -106.038 Base-Backbone interact. energy: -0.275 local terms energy: -115.963029 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -27.828 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -341.594459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.594459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.673308 (E_RNA) where: Base-Base interactions energy: -220.395 where: short stacking energy: -113.002 Base-Backbone interact. energy: -0.619 local terms energy: -120.659866 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -33.620 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: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -330.399612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.399612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.399612 (E_RNA) where: Base-Base interactions energy: -223.539 where: short stacking energy: -107.561 Base-Backbone interact. energy: -0.413 local terms energy: -106.447651 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -24.536 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: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -320.932706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.932706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.938312 (E_RNA) where: Base-Base interactions energy: -211.193 where: short stacking energy: -103.953 Base-Backbone interact. energy: -0.319 local terms energy: -109.426131 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -23.895 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -277.005686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.005686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.108567 (E_RNA) where: Base-Base interactions energy: -193.161 where: short stacking energy: -90.028 Base-Backbone interact. energy: 2.332 local terms energy: -86.279528 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -17.664 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: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -305.533120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.533120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.595821 (E_RNA) where: Base-Base interactions energy: -197.122 where: short stacking energy: -84.777 Base-Backbone interact. energy: -2.336 local terms energy: -106.137881 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -24.816 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: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -223.610964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.610964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.821558 (E_RNA) where: Base-Base interactions energy: -128.217 where: short stacking energy: -75.135 Base-Backbone interact. energy: -0.715 local terms energy: -94.889573 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -17.624 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: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -211.931977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.931977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.985275 (E_RNA) where: Base-Base interactions energy: -136.193 where: short stacking energy: -61.261 Base-Backbone interact. energy: -0.220 local terms energy: -75.572713 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -8.445 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: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -389.270597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.270597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.318958 (E_RNA) where: Base-Base interactions energy: -266.198 where: short stacking energy: -124.572 Base-Backbone interact. energy: -0.670 local terms energy: -122.450206 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -33.612 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: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -366.235946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.235946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.235946 (E_RNA) where: Base-Base interactions energy: -246.151 where: short stacking energy: -115.571 Base-Backbone interact. energy: -1.015 local terms energy: -119.070093 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -28.355 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: 215 Temperature: 1.000000 Total energy: -344.213072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.213072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.263685 (E_RNA) where: Base-Base interactions energy: -228.558 where: short stacking energy: -104.558 Base-Backbone interact. energy: -0.231 local terms energy: -115.475194 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -24.154 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: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -346.774050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.774050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.979263 (E_RNA) where: Base-Base interactions energy: -229.653 where: short stacking energy: -124.109 Base-Backbone interact. energy: -0.155 local terms energy: -117.171280 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -326.185370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.185370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.609678 (E_RNA) where: Base-Base interactions energy: -219.474 where: short stacking energy: -110.843 Base-Backbone interact. energy: -0.903 local terms energy: -106.232964 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -23.326 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: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -303.757489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.757489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.908824 (E_RNA) where: Base-Base interactions energy: -200.399 where: short stacking energy: -95.980 Base-Backbone interact. energy: -0.508 local terms energy: -103.000870 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -23.299 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: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -309.167833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.167833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.193141 (E_RNA) where: Base-Base interactions energy: -209.344 where: short stacking energy: -98.238 Base-Backbone interact. energy: 0.168 local terms energy: -100.016603 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -26.595 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: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -282.541486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.541486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.082414 (E_RNA) where: Base-Base interactions energy: -180.478 where: short stacking energy: -84.323 Base-Backbone interact. energy: -0.420 local terms energy: -103.184343 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -199.991045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.991045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.156432 (E_RNA) where: Base-Base interactions energy: -113.771 where: short stacking energy: -55.063 Base-Backbone interact. energy: -0.059 local terms energy: -86.326319 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -11.652 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -205.298743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.298743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.298743 (E_RNA) where: Base-Base interactions energy: -126.645 where: short stacking energy: -55.860 Base-Backbone interact. energy: 2.164 local terms energy: -80.818396 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -10.069 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: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -382.462696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.462696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.518368 (E_RNA) where: Base-Base interactions energy: -259.691 where: short stacking energy: -122.801 Base-Backbone interact. energy: -0.248 local terms energy: -122.579774 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -30.896 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: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -377.507180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.507180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.615370 (E_RNA) where: Base-Base interactions energy: -256.380 where: short stacking energy: -105.152 Base-Backbone interact. energy: -0.407 local terms energy: -120.827988 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -348.011909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.011909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.021830 (E_RNA) where: Base-Base interactions energy: -233.317 where: short stacking energy: -122.343 Base-Backbone interact. energy: -0.172 local terms energy: -114.532318 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -28.076 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: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -336.485776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.485776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.485776 (E_RNA) where: Base-Base interactions energy: -225.897 where: short stacking energy: -99.244 Base-Backbone interact. energy: -0.863 local terms energy: -109.725731 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -24.153 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: 216 Temperature: 1.100000 Total energy: -317.421480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.421480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.473039 (E_RNA) where: Base-Base interactions energy: -205.836 where: short stacking energy: -92.057 Base-Backbone interact. energy: -0.096 local terms energy: -111.540941 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -22.583 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: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -319.151575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.151575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.199147 (E_RNA) where: Base-Base interactions energy: -208.835 where: short stacking energy: -98.365 Base-Backbone interact. energy: 0.022 local terms energy: -110.386007 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -26.030 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: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -318.855466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.855466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.872142 (E_RNA) where: Base-Base interactions energy: -224.030 where: short stacking energy: -95.115 Base-Backbone interact. energy: -0.043 local terms energy: -94.798399 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -22.365 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: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -286.993017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.993017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.028113 (E_RNA) where: Base-Base interactions energy: -193.544 where: short stacking energy: -92.103 Base-Backbone interact. energy: -1.258 local terms energy: -92.226090 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -20.151 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: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -224.633094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.633094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.633094 (E_RNA) where: Base-Base interactions energy: -137.613 where: short stacking energy: -78.598 Base-Backbone interact. energy: -0.550 local terms energy: -86.469840 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -20.932 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: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -206.403722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.403722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.429883 (E_RNA) where: Base-Base interactions energy: -112.448 where: short stacking energy: -59.983 Base-Backbone interact. energy: -0.248 local terms energy: -93.734121 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -11.917 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: 217 Temperature: 0.900000 Total energy: -385.529081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.529081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.665865 (E_RNA) where: Base-Base interactions energy: -264.571 where: short stacking energy: -119.790 Base-Backbone interact. energy: -0.042 local terms energy: -121.053155 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -338.905454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.905454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.999492 (E_RNA) where: Base-Base interactions energy: -221.432 where: short stacking energy: -110.981 Base-Backbone interact. energy: -0.935 local terms energy: -116.632550 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -26.636 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: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -367.725141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.725141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.825410 (E_RNA) where: Base-Base interactions energy: -248.615 where: short stacking energy: -105.368 Base-Backbone interact. energy: -1.619 local terms energy: -117.591534 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -29.328 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: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -327.960303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.960303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.059282 (E_RNA) where: Base-Base interactions energy: -211.595 where: short stacking energy: -98.489 Base-Backbone interact. energy: 3.515 local terms energy: -119.978839 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -27.903 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: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -330.643010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.643010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.709147 (E_RNA) where: Base-Base interactions energy: -223.449 where: short stacking energy: -108.332 Base-Backbone interact. energy: -0.376 local terms energy: -106.884831 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -29.118 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: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -339.488071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.488071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.841738 (E_RNA) where: Base-Base interactions energy: -228.865 where: short stacking energy: -103.455 Base-Backbone interact. energy: -1.257 local terms energy: -109.720048 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -323.362967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.362967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.655721 (E_RNA) where: Base-Base interactions energy: -220.261 where: short stacking energy: -93.948 Base-Backbone interact. energy: -0.352 local terms energy: -103.042282 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -18.814 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -293.621335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.621335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.980704 (E_RNA) where: Base-Base interactions energy: -204.216 where: short stacking energy: -95.830 Base-Backbone interact. energy: -0.543 local terms energy: -89.221346 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -20.647 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -233.564117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.564117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.565946 (E_RNA) where: Base-Base interactions energy: -130.165 where: short stacking energy: -69.438 Base-Backbone interact. energy: -0.241 local terms energy: -103.160730 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -218.033357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.033357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.211362 (E_RNA) where: Base-Base interactions energy: -139.291 where: short stacking energy: -76.474 Base-Backbone interact. energy: -0.205 local terms energy: -78.715377 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -18.119 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: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -371.835020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.835020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.870335 (E_RNA) where: Base-Base interactions energy: -248.990 where: short stacking energy: -112.623 Base-Backbone interact. energy: -0.828 local terms energy: -122.052578 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -31.313 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: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -354.124180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.124180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.127834 (E_RNA) where: Base-Base interactions energy: -235.215 where: short stacking energy: -123.479 Base-Backbone interact. energy: -0.285 local terms energy: -118.627221 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -33.670 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: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -373.675551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.675551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.696978 (E_RNA) where: Base-Base interactions energy: -247.652 where: short stacking energy: -111.379 Base-Backbone interact. energy: -0.749 local terms energy: -125.295389 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -32.282 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -353.022736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.022736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.044474 (E_RNA) where: Base-Base interactions energy: -233.301 where: short stacking energy: -119.132 Base-Backbone interact. energy: -0.584 local terms energy: -119.159213 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -29.337 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: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -328.843063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.843063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.013447 (E_RNA) where: Base-Base interactions energy: -219.811 where: short stacking energy: -100.399 Base-Backbone interact. energy: -0.209 local terms energy: -108.993570 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -26.864 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: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -328.880746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.880746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.028728 (E_RNA) where: Base-Base interactions energy: -222.710 where: short stacking energy: -99.075 Base-Backbone interact. energy: -0.153 local terms energy: -106.165400 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -22.558 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: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -301.050514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.050514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.286264 (E_RNA) where: Base-Base interactions energy: -195.489 where: short stacking energy: -101.928 Base-Backbone interact. energy: 0.936 local terms energy: -106.733038 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -25.787 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: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -297.820212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.820212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.062265 (E_RNA) where: Base-Base interactions energy: -191.292 where: short stacking energy: -88.363 Base-Backbone interact. energy: -0.338 local terms energy: -106.431617 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -24.202 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: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -212.813159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.813159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.832861 (E_RNA) where: Base-Base interactions energy: -119.316 where: short stacking energy: -63.689 Base-Backbone interact. energy: -0.355 local terms energy: -93.161044 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -10.653 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: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -210.761128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.761128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.850295 (E_RNA) where: Base-Base interactions energy: -122.739 where: short stacking energy: -69.218 Base-Backbone interact. energy: -0.308 local terms energy: -87.803532 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -11.498 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -7.875 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: 219 Temperature: 0.900000 Total energy: -386.183286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.183286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.272159 (E_RNA) where: Base-Base interactions energy: -259.376 where: short stacking energy: -117.101 Base-Backbone interact. energy: -0.709 local terms energy: -126.187386 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -34.662 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: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -375.462836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.462836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.463563 (E_RNA) where: Base-Base interactions energy: -258.062 where: short stacking energy: -115.692 Base-Backbone interact. energy: -1.308 local terms energy: -116.093696 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -336.023037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.023037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.130704 (E_RNA) where: Base-Base interactions energy: -215.070 where: short stacking energy: -109.267 Base-Backbone interact. energy: -0.098 local terms energy: -120.962897 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -29.907 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: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -332.472713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.472713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.541766 (E_RNA) where: Base-Base interactions energy: -219.879 where: short stacking energy: -97.493 Base-Backbone interact. energy: 0.662 local terms energy: -113.325097 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -25.572 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: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -335.154566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.154566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.211754 (E_RNA) where: Base-Base interactions energy: -221.405 where: short stacking energy: -107.356 Base-Backbone interact. energy: -0.953 local terms energy: -112.853341 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -27.595 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: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -309.310121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.310121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.346320 (E_RNA) where: Base-Base interactions energy: -202.792 where: short stacking energy: -88.264 Base-Backbone interact. energy: -0.568 local terms energy: -105.986175 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -22.280 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -320.235536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.235536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.259745 (E_RNA) where: Base-Base interactions energy: -213.235 where: short stacking energy: -97.539 Base-Backbone interact. energy: 1.091 local terms energy: -108.115075 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -24.087 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: 219 Temperature: 1.250000 Total energy: -231.527513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.527513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.557393 (E_RNA) where: Base-Base interactions energy: -130.814 where: short stacking energy: -78.795 Base-Backbone interact. energy: -0.066 local terms energy: -100.677593 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -26.629 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: 219 Temperature: 1.300000 Total energy: -293.514638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.514638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.613302 (E_RNA) where: Base-Base interactions energy: -211.352 where: short stacking energy: -98.904 Base-Backbone interact. energy: -0.252 local terms energy: -82.009346 where: bonds (distance) C4'-P energy: -4.963 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -17.954 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: 219 Temperature: 1.350000 Total energy: -199.811566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.811566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.862527 (E_RNA) where: Base-Base interactions energy: -117.911 where: short stacking energy: -58.228 Base-Backbone interact. energy: -0.222 local terms energy: -81.729504 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -7.016 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: 220 Temperature: 0.900000 Total energy: -388.040593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.040593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.090009 (E_RNA) where: Base-Base interactions energy: -262.685 where: short stacking energy: -112.004 Base-Backbone interact. energy: -0.182 local terms energy: -125.223654 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -32.946 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: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -360.497323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.497323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.637588 (E_RNA) where: Base-Base interactions energy: -236.056 where: short stacking energy: -117.636 Base-Backbone interact. energy: -1.941 local terms energy: -122.640704 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -31.729 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -342.851720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.851720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.935645 (E_RNA) where: Base-Base interactions energy: -223.020 where: short stacking energy: -110.847 Base-Backbone interact. energy: -1.223 local terms energy: -118.692550 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -28.763 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: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -332.692232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.692232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.731518 (E_RNA) where: Base-Base interactions energy: -223.100 where: short stacking energy: -114.337 Base-Backbone interact. energy: -0.291 local terms energy: -109.340050 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -25.446 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -330.615009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.615009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.733912 (E_RNA) where: Base-Base interactions energy: -233.734 where: short stacking energy: -114.009 Base-Backbone interact. energy: -0.140 local terms energy: -96.859984 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -25.103 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: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -320.576042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.576042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.792978 (E_RNA) where: Base-Base interactions energy: -210.945 where: short stacking energy: -100.291 Base-Backbone interact. energy: -0.687 local terms energy: -109.161250 where: bonds (distance) C4'-P energy: -11.081 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -23.871 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: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -317.408169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.408169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.408169 (E_RNA) where: Base-Base interactions energy: -212.227 where: short stacking energy: -93.019 Base-Backbone interact. energy: -1.802 local terms energy: -103.379162 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -22.387 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: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -220.549799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.549799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.718268 (E_RNA) where: Base-Base interactions energy: -127.378 where: short stacking energy: -79.004 Base-Backbone interact. energy: -0.170 local terms energy: -93.170238 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -15.988 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: 220 Temperature: 1.300000 Total energy: -274.765165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.765165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.410608 (E_RNA) where: Base-Base interactions energy: -181.245 where: short stacking energy: -82.591 Base-Backbone interact. energy: -0.302 local terms energy: -93.863574 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -13.955 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: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -206.957357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.957357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.559830 (E_RNA) where: Base-Base interactions energy: -116.760 where: short stacking energy: -60.615 Base-Backbone interact. energy: -0.737 local terms energy: -91.062293 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -14.058 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -385.914283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.914283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.991832 (E_RNA) where: Base-Base interactions energy: -257.983 where: short stacking energy: -115.445 Base-Backbone interact. energy: -0.213 local terms energy: -127.795402 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -28.970 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: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -340.553822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.553822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.698069 (E_RNA) where: Base-Base interactions energy: -229.270 where: short stacking energy: -114.472 Base-Backbone interact. energy: -0.926 local terms energy: -110.501290 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -26.476 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: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -341.172290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.172290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.343769 (E_RNA) where: Base-Base interactions energy: -229.872 where: short stacking energy: -112.563 Base-Backbone interact. energy: -1.666 local terms energy: -109.805944 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -26.892 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: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -362.980258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.980258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.003070 (E_RNA) where: Base-Base interactions energy: -253.991 where: short stacking energy: -107.425 Base-Backbone interact. energy: 0.251 local terms energy: -109.263140 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -27.246 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: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -321.516368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.516368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.582328 (E_RNA) where: Base-Base interactions energy: -204.707 where: short stacking energy: -97.922 Base-Backbone interact. energy: -0.368 local terms energy: -116.507345 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -25.244 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: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -317.129528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.129528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.235270 (E_RNA) where: Base-Base interactions energy: -209.866 where: short stacking energy: -103.503 Base-Backbone interact. energy: -0.564 local terms energy: -106.804768 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -22.632 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: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -319.567517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.567517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.664179 (E_RNA) where: Base-Base interactions energy: -212.712 where: short stacking energy: -104.098 Base-Backbone interact. energy: -0.165 local terms energy: -106.786948 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -29.626 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: 221 Temperature: 1.250000 Total energy: -285.188882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.188882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.316634 (E_RNA) where: Base-Base interactions energy: -183.068 where: short stacking energy: -85.698 Base-Backbone interact. energy: 1.401 local terms energy: -103.649479 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -16.450 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: 221 Temperature: 1.300000 Total energy: -216.770352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.770352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.846763 (E_RNA) where: Base-Base interactions energy: -128.351 where: short stacking energy: -73.499 Base-Backbone interact. energy: -0.279 local terms energy: -88.216338 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -13.421 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: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -211.270522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.270522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.654774 (E_RNA) where: Base-Base interactions energy: -121.447 where: short stacking energy: -55.361 Base-Backbone interact. energy: -2.101 local terms energy: -88.106687 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -18.218 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: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -379.989677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.989677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.120010 (E_RNA) where: Base-Base interactions energy: -250.310 where: short stacking energy: -119.544 Base-Backbone interact. energy: -2.592 local terms energy: -127.218237 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -33.595 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: 222 Temperature: 0.950000 Total energy: -352.644568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.644568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.658303 (E_RNA) where: Base-Base interactions energy: -221.634 where: short stacking energy: -108.361 Base-Backbone interact. energy: -2.612 local terms energy: -128.411770 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -29.714 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: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -362.116105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.116105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.364682 (E_RNA) where: Base-Base interactions energy: -242.647 where: short stacking energy: -108.820 Base-Backbone interact. energy: -0.190 local terms energy: -119.527786 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -24.566 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -333.587623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.587623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.792219 (E_RNA) where: Base-Base interactions energy: -223.806 where: short stacking energy: -111.533 Base-Backbone interact. energy: -2.158 local terms energy: -107.828297 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -31.563 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -334.425306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.425306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.490763 (E_RNA) where: Base-Base interactions energy: -224.780 where: short stacking energy: -108.920 Base-Backbone interact. energy: -0.126 local terms energy: -109.585483 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -23.819 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: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -329.644296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.644296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.707273 (E_RNA) where: Base-Base interactions energy: -220.347 where: short stacking energy: -104.093 Base-Backbone interact. energy: -0.334 local terms energy: -109.026369 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -26.259 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: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -303.493521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.493521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.744028 (E_RNA) where: Base-Base interactions energy: -207.195 where: short stacking energy: -110.422 Base-Backbone interact. energy: -0.040 local terms energy: -96.508621 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -26.484 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -293.354145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.354145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.356179 (E_RNA) where: Base-Base interactions energy: -196.932 where: short stacking energy: -90.104 Base-Backbone interact. energy: -0.327 local terms energy: -96.097092 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -21.790 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -206.163364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.163364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.204335 (E_RNA) where: Base-Base interactions energy: -135.336 where: short stacking energy: -60.647 Base-Backbone interact. energy: -0.513 local terms energy: -70.355781 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -11.597 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: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -220.311532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.311532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.645843 (E_RNA) where: Base-Base interactions energy: -127.757 where: short stacking energy: -69.938 Base-Backbone interact. energy: -0.177 local terms energy: -92.711958 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -14.004 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: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -383.660823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.660823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.724662 (E_RNA) where: Base-Base interactions energy: -261.273 where: short stacking energy: -114.971 Base-Backbone interact. energy: -0.714 local terms energy: -121.737680 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -30.473 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: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -379.074365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.074365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.100799 (E_RNA) where: Base-Base interactions energy: -261.840 where: short stacking energy: -107.990 Base-Backbone interact. energy: -0.057 local terms energy: -117.203744 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -30.042 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: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -345.467758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.467758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.607808 (E_RNA) where: Base-Base interactions energy: -227.258 where: short stacking energy: -113.814 Base-Backbone interact. energy: -0.623 local terms energy: -117.726706 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -30.646 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: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -337.264882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.264882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.527528 (E_RNA) where: Base-Base interactions energy: -221.494 where: short stacking energy: -107.614 Base-Backbone interact. energy: -1.041 local terms energy: -114.992049 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -29.760 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: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -324.184760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.184760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.214342 (E_RNA) where: Base-Base interactions energy: -220.870 where: short stacking energy: -102.168 Base-Backbone interact. energy: -1.181 local terms energy: -102.163773 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -26.189 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: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -327.340260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.340260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.435229 (E_RNA) where: Base-Base interactions energy: -216.754 where: short stacking energy: -99.638 Base-Backbone interact. energy: -0.053 local terms energy: -110.628110 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -23.136 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: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -315.137966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.137966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.186542 (E_RNA) where: Base-Base interactions energy: -200.704 where: short stacking energy: -93.552 Base-Backbone interact. energy: -0.686 local terms energy: -113.796812 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -28.800 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: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -262.466390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.466390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.512031 (E_RNA) where: Base-Base interactions energy: -167.564 where: short stacking energy: -71.123 Base-Backbone interact. energy: -1.675 local terms energy: -93.273006 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -12.320 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: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -209.172410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.172410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.258108 (E_RNA) where: Base-Base interactions energy: -111.862 where: short stacking energy: -63.873 Base-Backbone interact. energy: -1.148 local terms energy: -96.247697 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -11.291 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: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -203.940488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.940488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.062783 (E_RNA) where: Base-Base interactions energy: -117.636 where: short stacking energy: -63.533 Base-Backbone interact. energy: -0.269 local terms energy: -86.158261 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -11.188 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: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -378.398464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.398464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.467842 (E_RNA) where: Base-Base interactions energy: -262.669 where: short stacking energy: -118.911 Base-Backbone interact. energy: -0.050 local terms energy: -115.748908 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -383.528881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.528881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.528881 (E_RNA) where: Base-Base interactions energy: -259.013 where: short stacking energy: -125.381 Base-Backbone interact. energy: -1.068 local terms energy: -123.447662 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -33.650 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: 224 Temperature: 1.000000 Total energy: -375.676820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.676820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.853158 (E_RNA) where: Base-Base interactions energy: -252.067 where: short stacking energy: -121.471 Base-Backbone interact. energy: -0.063 local terms energy: -123.722832 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -35.425 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: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -325.611487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.611487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.611487 (E_RNA) where: Base-Base interactions energy: -213.439 where: short stacking energy: -101.691 Base-Backbone interact. energy: -0.294 local terms energy: -111.878468 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -25.036 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: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -342.213413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.213413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.263784 (E_RNA) where: Base-Base interactions energy: -226.793 where: short stacking energy: -101.890 Base-Backbone interact. energy: -2.699 local terms energy: -112.771142 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -28.182 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: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -310.496152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.496152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.531125 (E_RNA) where: Base-Base interactions energy: -215.111 where: short stacking energy: -101.598 Base-Backbone interact. energy: 0.434 local terms energy: -95.855063 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -21.255 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: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -314.661242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.661242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.661242 (E_RNA) where: Base-Base interactions energy: -211.883 where: short stacking energy: -94.866 Base-Backbone interact. energy: 0.600 local terms energy: -103.378175 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -28.528 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: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -268.324758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.324758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.343732 (E_RNA) where: Base-Base interactions energy: -176.576 where: short stacking energy: -83.112 Base-Backbone interact. energy: -0.874 local terms energy: -90.893621 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -20.086 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: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -213.358853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.358853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.452912 (E_RNA) where: Base-Base interactions energy: -120.266 where: short stacking energy: -70.102 Base-Backbone interact. energy: -0.139 local terms energy: -93.047854 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -12.720 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: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -196.655686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.655686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.718670 (E_RNA) where: Base-Base interactions energy: -113.566 where: short stacking energy: -56.460 Base-Backbone interact. energy: -0.277 local terms energy: -82.874839 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -12.833 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: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -385.273721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.273721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.636135 (E_RNA) where: Base-Base interactions energy: -262.570 where: short stacking energy: -117.304 Base-Backbone interact. energy: -0.713 local terms energy: -122.352505 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -391.102487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.102487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.215870 (E_RNA) where: Base-Base interactions energy: -264.122 where: short stacking energy: -127.749 Base-Backbone interact. energy: -1.773 local terms energy: -125.321698 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -34.217 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -374.430547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.430547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.583728 (E_RNA) where: Base-Base interactions energy: -254.610 where: short stacking energy: -115.640 Base-Backbone interact. energy: -1.211 local terms energy: -118.763089 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -28.504 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: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -328.729597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.729597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.859695 (E_RNA) where: Base-Base interactions energy: -222.172 where: short stacking energy: -101.313 Base-Backbone interact. energy: -0.787 local terms energy: -105.900901 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -327.732245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.732245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.837388 (E_RNA) where: Base-Base interactions energy: -214.291 where: short stacking energy: -99.787 Base-Backbone interact. energy: -0.176 local terms energy: -113.370300 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -24.871 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: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -315.663768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.663768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.713897 (E_RNA) where: Base-Base interactions energy: -203.725 where: short stacking energy: -95.435 Base-Backbone interact. energy: -0.389 local terms energy: -111.599880 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -22.559 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: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -295.148900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.148900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.399243 (E_RNA) where: Base-Base interactions energy: -194.857 where: short stacking energy: -90.216 Base-Backbone interact. energy: 0.572 local terms energy: -101.114698 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -19.041 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: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -292.886448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.886448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.263473 (E_RNA) where: Base-Base interactions energy: -180.395 where: short stacking energy: -92.361 Base-Backbone interact. energy: -0.382 local terms energy: -112.486993 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -220.383314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.383314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.486838 (E_RNA) where: Base-Base interactions energy: -118.881 where: short stacking energy: -61.161 Base-Backbone interact. energy: 0.093 local terms energy: -101.698883 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -12.306 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -206.489608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.489608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.750234 (E_RNA) where: Base-Base interactions energy: -118.181 where: short stacking energy: -64.537 Base-Backbone interact. energy: -0.534 local terms energy: -88.035299 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -12.005 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: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -388.661426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.661426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.871520 (E_RNA) where: Base-Base interactions energy: -266.871 where: short stacking energy: -118.482 Base-Backbone interact. energy: -0.403 local terms energy: -121.596877 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -29.017 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -375.395145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.395145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.422045 (E_RNA) where: Base-Base interactions energy: -257.304 where: short stacking energy: -115.131 Base-Backbone interact. energy: -0.745 local terms energy: -117.373143 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -30.189 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -369.039352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.039352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.098027 (E_RNA) where: Base-Base interactions energy: -253.973 where: short stacking energy: -113.918 Base-Backbone interact. energy: -0.131 local terms energy: -114.993760 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -29.644 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: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -331.819922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.819922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.971668 (E_RNA) where: Base-Base interactions energy: -230.751 where: short stacking energy: -115.211 Base-Backbone interact. energy: -0.113 local terms energy: -101.107232 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -22.859 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: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -326.905689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.905689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.962546 (E_RNA) where: Base-Base interactions energy: -212.146 where: short stacking energy: -105.794 Base-Backbone interact. energy: -1.972 local terms energy: -112.844312 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -26.880 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: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -307.881079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.881079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.881079 (E_RNA) where: Base-Base interactions energy: -191.646 where: short stacking energy: -87.808 Base-Backbone interact. energy: -0.781 local terms energy: -115.454079 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -18.647 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: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -288.648600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.648600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.912203 (E_RNA) where: Base-Base interactions energy: -196.181 where: short stacking energy: -92.127 Base-Backbone interact. energy: 2.291 local terms energy: -95.021518 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -21.833 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: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -275.437851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.437851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.749454 (E_RNA) where: Base-Base interactions energy: -181.649 where: short stacking energy: -82.786 Base-Backbone interact. energy: -0.211 local terms energy: -93.889384 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -19.140 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: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -204.020573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.020573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.097335 (E_RNA) where: Base-Base interactions energy: -122.156 where: short stacking energy: -66.442 Base-Backbone interact. energy: -0.816 local terms energy: -81.125477 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -12.770 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: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -200.565940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.565940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.570475 (E_RNA) where: Base-Base interactions energy: -120.426 where: short stacking energy: -67.236 Base-Backbone interact. energy: 0.145 local terms energy: -80.288770 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -3.778 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: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -405.304191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.304191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.401683 (E_RNA) where: Base-Base interactions energy: -275.399 where: short stacking energy: -121.159 Base-Backbone interact. energy: -2.551 local terms energy: -127.451815 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -33.569 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: 227 Temperature: 0.950000 Total energy: -391.301569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.301569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.617391 (E_RNA) where: Base-Base interactions energy: -264.509 where: short stacking energy: -119.305 Base-Backbone interact. energy: -0.424 local terms energy: -126.684354 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -377.192569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.192569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.214673 (E_RNA) where: Base-Base interactions energy: -259.611 where: short stacking energy: -107.857 Base-Backbone interact. energy: -0.627 local terms energy: -116.976325 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -333.194148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.194148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.308731 (E_RNA) where: Base-Base interactions energy: -225.970 where: short stacking energy: -106.973 Base-Backbone interact. energy: -0.787 local terms energy: -106.551565 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -21.897 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -326.742787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.742787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.853021 (E_RNA) where: Base-Base interactions energy: -217.371 where: short stacking energy: -109.321 Base-Backbone interact. energy: -0.058 local terms energy: -109.424141 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -27.781 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -307.244640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.244640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.293252 (E_RNA) where: Base-Base interactions energy: -197.103 where: short stacking energy: -91.858 Base-Backbone interact. energy: -0.846 local terms energy: -109.343955 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -19.732 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: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -301.675884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.675884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.727655 (E_RNA) where: Base-Base interactions energy: -198.013 where: short stacking energy: -98.220 Base-Backbone interact. energy: -0.047 local terms energy: -103.667601 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -20.357 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: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -303.069046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.069046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.226514 (E_RNA) where: Base-Base interactions energy: -195.323 where: short stacking energy: -77.397 Base-Backbone interact. energy: -0.465 local terms energy: -107.439304 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -17.072 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: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -222.137360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.137360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.274648 (E_RNA) where: Base-Base interactions energy: -130.848 where: short stacking energy: -75.860 Base-Backbone interact. energy: -0.223 local terms energy: -91.203642 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -18.303 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: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -203.250428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.250428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.335998 (E_RNA) where: Base-Base interactions energy: -123.897 where: short stacking energy: -67.131 Base-Backbone interact. energy: -0.436 local terms energy: -79.003272 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -10.760 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -389.905697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.905697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.099011 (E_RNA) where: Base-Base interactions energy: -259.590 where: short stacking energy: -118.881 Base-Backbone interact. energy: -2.262 local terms energy: -128.246718 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -384.050814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.050814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.074448 (E_RNA) where: Base-Base interactions energy: -257.666 where: short stacking energy: -114.953 Base-Backbone interact. energy: 0.256 local terms energy: -126.664267 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -33.833 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: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -372.359342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.359342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.392906 (E_RNA) where: Base-Base interactions energy: -252.530 where: short stacking energy: -115.225 Base-Backbone interact. energy: -0.194 local terms energy: -119.669278 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -28.588 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -337.785300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.785300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.798545 (E_RNA) where: Base-Base interactions energy: -219.281 where: short stacking energy: -109.449 Base-Backbone interact. energy: -1.326 local terms energy: -117.191517 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -25.798 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: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -336.377581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.377581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.377581 (E_RNA) where: Base-Base interactions energy: -220.829 where: short stacking energy: -110.965 Base-Backbone interact. energy: -0.129 local terms energy: -115.419815 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -25.939 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: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -322.270854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.270854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.344197 (E_RNA) where: Base-Base interactions energy: -212.200 where: short stacking energy: -107.075 Base-Backbone interact. energy: -0.176 local terms energy: -109.968424 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -21.827 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: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -297.362749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.362749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.555752 (E_RNA) where: Base-Base interactions energy: -193.850 where: short stacking energy: -95.825 Base-Backbone interact. energy: -0.512 local terms energy: -103.193550 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -24.444 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: 228 Temperature: 1.250000 Total energy: -275.486582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.486582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.570558 (E_RNA) where: Base-Base interactions energy: -175.747 where: short stacking energy: -83.891 Base-Backbone interact. energy: -0.335 local terms energy: -99.488442 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -20.984 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: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -205.409306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.409306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.926710 (E_RNA) where: Base-Base interactions energy: -118.390 where: short stacking energy: -65.819 Base-Backbone interact. energy: -0.869 local terms energy: -86.667917 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -15.391 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -221.406092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.406092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.737873 (E_RNA) where: Base-Base interactions energy: -129.691 where: short stacking energy: -78.956 Base-Backbone interact. energy: -0.151 local terms energy: -91.896575 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -12.145 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -391.315040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.315040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.403183 (E_RNA) where: Base-Base interactions energy: -270.409 where: short stacking energy: -120.767 Base-Backbone interact. energy: -0.537 local terms energy: -120.457862 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -32.339 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: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -378.209146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.209146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.229305 (E_RNA) where: Base-Base interactions energy: -259.404 where: short stacking energy: -124.105 Base-Backbone interact. energy: -0.552 local terms energy: -118.273116 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -32.207 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: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -355.196276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.196276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.352219 (E_RNA) where: Base-Base interactions energy: -235.347 where: short stacking energy: -110.578 Base-Backbone interact. energy: -1.497 local terms energy: -118.507933 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -27.627 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: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -325.613056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.613056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.664041 (E_RNA) where: Base-Base interactions energy: -222.380 where: short stacking energy: -101.328 Base-Backbone interact. energy: 0.492 local terms energy: -103.776414 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -26.046 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: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -323.012308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.012308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.056531 (E_RNA) where: Base-Base interactions energy: -208.113 where: short stacking energy: -96.126 Base-Backbone interact. energy: 0.011 local terms energy: -114.954358 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -23.308 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: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -296.636804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.636804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.637809 (E_RNA) where: Base-Base interactions energy: -181.712 where: short stacking energy: -88.342 Base-Backbone interact. energy: -0.709 local terms energy: -114.217211 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -22.635 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: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -307.501479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.501479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.524749 (E_RNA) where: Base-Base interactions energy: -200.249 where: short stacking energy: -90.101 Base-Backbone interact. energy: -0.053 local terms energy: -107.222256 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -21.662 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: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -227.836001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.836001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.908663 (E_RNA) where: Base-Base interactions energy: -125.061 where: short stacking energy: -70.507 Base-Backbone interact. energy: -0.132 local terms energy: -102.715819 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -22.211 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: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -247.861376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.861376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.885339 (E_RNA) where: Base-Base interactions energy: -160.399 where: short stacking energy: -72.145 Base-Backbone interact. energy: -0.387 local terms energy: -87.098761 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -10.128 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: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -225.577001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.577001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.577001 (E_RNA) where: Base-Base interactions energy: -139.523 where: short stacking energy: -67.720 Base-Backbone interact. energy: -0.765 local terms energy: -85.288406 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -8.400 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: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -398.833657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.833657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.966483 (E_RNA) where: Base-Base interactions energy: -273.002 where: short stacking energy: -124.470 Base-Backbone interact. energy: -0.944 local terms energy: -125.020420 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -33.083 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: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -375.509525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.509525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.523287 (E_RNA) where: Base-Base interactions energy: -254.686 where: short stacking energy: -114.925 Base-Backbone interact. energy: -0.377 local terms energy: -120.460586 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -26.860 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: 230 Temperature: 1.000000 Total energy: -367.059473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.059473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.159058 (E_RNA) where: Base-Base interactions energy: -249.332 where: short stacking energy: -116.063 Base-Backbone interact. energy: -0.597 local terms energy: -117.230115 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -30.512 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: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -347.257853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.257853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.339017 (E_RNA) where: Base-Base interactions energy: -230.224 where: short stacking energy: -112.135 Base-Backbone interact. energy: -0.735 local terms energy: -116.380079 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -29.818 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: 230 Temperature: 1.100000 Total energy: -321.210100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.210100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.458369 (E_RNA) where: Base-Base interactions energy: -209.798 where: short stacking energy: -94.943 Base-Backbone interact. energy: -0.388 local terms energy: -111.271875 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -310.073685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.073685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.356090 (E_RNA) where: Base-Base interactions energy: -192.095 where: short stacking energy: -96.579 Base-Backbone interact. energy: -0.064 local terms energy: -118.197213 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -287.686436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.686436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.093092 (E_RNA) where: Base-Base interactions energy: -190.971 where: short stacking energy: -87.876 Base-Backbone interact. energy: -1.658 local terms energy: -95.464618 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -19.068 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: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -219.014628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.014628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.098216 (E_RNA) where: Base-Base interactions energy: -131.271 where: short stacking energy: -68.542 Base-Backbone interact. energy: 1.022 local terms energy: -88.849320 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -9.684 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: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -207.572493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.572493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.014730 (E_RNA) where: Base-Base interactions energy: -120.161 where: short stacking energy: -62.024 Base-Backbone interact. energy: -0.570 local terms energy: -87.283593 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -11.012 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: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -209.251536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.251536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.338939 (E_RNA) where: Base-Base interactions energy: -125.893 where: short stacking energy: -55.183 Base-Backbone interact. energy: -2.888 local terms energy: -80.557681 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -9.575 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: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -395.462547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.462547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.567149 (E_RNA) where: Base-Base interactions energy: -267.181 where: short stacking energy: -122.643 Base-Backbone interact. energy: -1.353 local terms energy: -127.033018 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -33.699 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: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -375.201497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.201497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.268444 (E_RNA) where: Base-Base interactions energy: -252.698 where: short stacking energy: -123.533 Base-Backbone interact. energy: -0.777 local terms energy: -121.793849 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -31.820 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: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -381.399791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.399791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.405057 (E_RNA) where: Base-Base interactions energy: -255.139 where: short stacking energy: -111.116 Base-Backbone interact. energy: -1.167 local terms energy: -125.099502 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -29.487 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: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -332.272272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.272272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.331600 (E_RNA) where: Base-Base interactions energy: -227.498 where: short stacking energy: -115.816 Base-Backbone interact. energy: -0.244 local terms energy: -104.589379 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -30.014 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -351.124128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.124128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.610218 (E_RNA) where: Base-Base interactions energy: -233.964 where: short stacking energy: -118.576 Base-Backbone interact. energy: 0.298 local terms energy: -117.944580 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -29.760 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: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -305.299874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.299874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.461975 (E_RNA) where: Base-Base interactions energy: -203.221 where: short stacking energy: -96.728 Base-Backbone interact. energy: -1.152 local terms energy: -101.088908 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -20.903 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: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -289.688066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.688066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.794104 (E_RNA) where: Base-Base interactions energy: -189.327 where: short stacking energy: -96.922 Base-Backbone interact. energy: 2.449 local terms energy: -102.916132 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -20.508 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: 231 Temperature: 1.250000 Total energy: -233.548565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.548565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.598248 (E_RNA) where: Base-Base interactions energy: -139.337 where: short stacking energy: -74.532 Base-Backbone interact. energy: -0.273 local terms energy: -93.988546 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -17.349 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: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -240.711224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.711224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.015483 (E_RNA) where: Base-Base interactions energy: -140.663 where: short stacking energy: -78.000 Base-Backbone interact. energy: -1.076 local terms energy: -99.276431 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -20.459 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: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -188.242336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.242336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.422064 (E_RNA) where: Base-Base interactions energy: -121.666 where: short stacking energy: -75.563 Base-Backbone interact. energy: 0.448 local terms energy: -67.204033 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -8.856 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: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -391.133997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.133997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.161396 (E_RNA) where: Base-Base interactions energy: -262.956 where: short stacking energy: -121.295 Base-Backbone interact. energy: -2.441 local terms energy: -125.764629 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -33.815 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: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -384.195209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.195209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.220987 (E_RNA) where: Base-Base interactions energy: -265.630 where: short stacking energy: -124.633 Base-Backbone interact. energy: -2.133 local terms energy: -116.458194 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -29.054 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: 232 Temperature: 1.000000 Total energy: -367.781554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.781554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.069490 (E_RNA) where: Base-Base interactions energy: -252.178 where: short stacking energy: -113.508 Base-Backbone interact. energy: -0.456 local terms energy: -115.435324 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -330.265515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.265515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.298263 (E_RNA) where: Base-Base interactions energy: -230.646 where: short stacking energy: -107.261 Base-Backbone interact. energy: -0.678 local terms energy: -98.974889 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -21.795 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: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -331.211224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.211224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.232212 (E_RNA) where: Base-Base interactions energy: -217.146 where: short stacking energy: -105.013 Base-Backbone interact. energy: -0.188 local terms energy: -113.898803 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -307.577650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.577650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.868483 (E_RNA) where: Base-Base interactions energy: -200.308 where: short stacking energy: -91.192 Base-Backbone interact. energy: -0.257 local terms energy: -107.303473 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -24.532 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: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -295.977696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.977696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.045872 (E_RNA) where: Base-Base interactions energy: -184.294 where: short stacking energy: -95.439 Base-Backbone interact. energy: -0.183 local terms energy: -111.568940 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -28.441 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: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -225.103040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.103040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.272497 (E_RNA) where: Base-Base interactions energy: -129.688 where: short stacking energy: -77.372 Base-Backbone interact. energy: -0.215 local terms energy: -95.368815 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -19.114 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: 232 Temperature: 1.300000 Total energy: -214.099350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.099350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.611190 (E_RNA) where: Base-Base interactions energy: -137.500 where: short stacking energy: -87.901 Base-Backbone interact. energy: 2.907 local terms energy: -80.018827 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -6.014 tors. eta vs tors. theta energy: -16.015 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -202.095205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.095205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.127272 (E_RNA) where: Base-Base interactions energy: -112.949 where: short stacking energy: -62.675 Base-Backbone interact. energy: -0.283 local terms energy: -88.894537 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -10.672 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: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -389.136873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.136873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.444974 (E_RNA) where: Base-Base interactions energy: -258.389 where: short stacking energy: -124.683 Base-Backbone interact. energy: -1.145 local terms energy: -129.910748 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -32.036 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: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -386.032857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.032857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.120153 (E_RNA) where: Base-Base interactions energy: -268.376 where: short stacking energy: -127.604 Base-Backbone interact. energy: -1.127 local terms energy: -116.616454 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -30.972 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -376.874291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.874291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.089536 (E_RNA) where: Base-Base interactions energy: -262.154 where: short stacking energy: -126.837 Base-Backbone interact. energy: -0.660 local terms energy: -114.276146 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -30.060 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: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -355.766022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.766022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.828157 (E_RNA) where: Base-Base interactions energy: -232.743 where: short stacking energy: -114.533 Base-Backbone interact. energy: -0.315 local terms energy: -122.770140 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -32.382 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -328.404276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.404276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.526938 (E_RNA) where: Base-Base interactions energy: -216.453 where: short stacking energy: -97.614 Base-Backbone interact. energy: -0.245 local terms energy: -111.829430 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -25.966 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: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -292.674089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.674089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.780424 (E_RNA) where: Base-Base interactions energy: -185.478 where: short stacking energy: -98.371 Base-Backbone interact. energy: -0.150 local terms energy: -107.152785 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -28.235 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: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -297.755320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.755320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.993876 (E_RNA) where: Base-Base interactions energy: -195.988 where: short stacking energy: -91.996 Base-Backbone interact. energy: -0.487 local terms energy: -101.519148 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -25.053 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: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -223.543670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.543670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.869569 (E_RNA) where: Base-Base interactions energy: -140.144 where: short stacking energy: -74.414 Base-Backbone interact. energy: 4.524 local terms energy: -88.250061 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: -16.336 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: 233 Temperature: 1.300000 Total energy: -235.949189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.949189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.007753 (E_RNA) where: Base-Base interactions energy: -143.301 where: short stacking energy: -69.550 Base-Backbone interact. energy: -0.324 local terms energy: -92.383470 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -18.442 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: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -205.762856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.762856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.924992 (E_RNA) where: Base-Base interactions energy: -122.335 where: short stacking energy: -71.166 Base-Backbone interact. energy: 0.468 local terms energy: -84.057897 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -14.758 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -382.983673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.983673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.022491 (E_RNA) where: Base-Base interactions energy: -254.163 where: short stacking energy: -122.635 Base-Backbone interact. energy: -0.787 local terms energy: -128.072047 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -33.469 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: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -384.085927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.085927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.217042 (E_RNA) where: Base-Base interactions energy: -255.828 where: short stacking energy: -122.055 Base-Backbone interact. energy: -0.874 local terms energy: -127.515295 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -365.370047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.370047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.379932 (E_RNA) where: Base-Base interactions energy: -246.380 where: short stacking energy: -108.966 Base-Backbone interact. energy: -0.760 local terms energy: -118.239635 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -30.322 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: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -340.404779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.404779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.616762 (E_RNA) where: Base-Base interactions energy: -230.027 where: short stacking energy: -113.317 Base-Backbone interact. energy: -1.128 local terms energy: -109.462233 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -29.996 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -328.655682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.655682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.702500 (E_RNA) where: Base-Base interactions energy: -231.181 where: short stacking energy: -111.745 Base-Backbone interact. energy: -0.808 local terms energy: -96.713183 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -286.157504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.157504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.167427 (E_RNA) where: Base-Base interactions energy: -180.288 where: short stacking energy: -82.968 Base-Backbone interact. energy: -2.569 local terms energy: -103.311038 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -20.534 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: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -306.020854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.020854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.149442 (E_RNA) where: Base-Base interactions energy: -204.309 where: short stacking energy: -103.214 Base-Backbone interact. energy: -0.325 local terms energy: -101.515215 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -25.685 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -230.949078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.949078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.009744 (E_RNA) where: Base-Base interactions energy: -143.478 where: short stacking energy: -80.348 Base-Backbone interact. energy: -0.432 local terms energy: -87.099214 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -11.083 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: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -212.865350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.865350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.941918 (E_RNA) where: Base-Base interactions energy: -135.081 where: short stacking energy: -76.370 Base-Backbone interact. energy: 2.087 local terms energy: -79.947282 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -15.345 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: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -222.138198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.138198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.457246 (E_RNA) where: Base-Base interactions energy: -139.951 where: short stacking energy: -69.232 Base-Backbone interact. energy: -0.957 local terms energy: -81.549813 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -13.810 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -387.849075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.849075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.862149 (E_RNA) where: Base-Base interactions energy: -259.261 where: short stacking energy: -125.590 Base-Backbone interact. energy: -1.903 local terms energy: -126.697898 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -34.740 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: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -383.693070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.693070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.729262 (E_RNA) where: Base-Base interactions energy: -262.863 where: short stacking energy: -121.317 Base-Backbone interact. energy: -2.754 local terms energy: -118.112980 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -32.161 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: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -364.238781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.238781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.299587 (E_RNA) where: Base-Base interactions energy: -245.369 where: short stacking energy: -105.840 Base-Backbone interact. energy: -0.488 local terms energy: -118.442308 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -29.100 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: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -340.912258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.912258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.291762 (E_RNA) where: Base-Base interactions energy: -231.993 where: short stacking energy: -103.943 Base-Backbone interact. energy: -0.581 local terms energy: -108.718551 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -24.208 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: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -346.935959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.935959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.974412 (E_RNA) where: Base-Base interactions energy: -232.877 where: short stacking energy: -114.208 Base-Backbone interact. energy: -0.877 local terms energy: -113.220040 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -30.984 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -309.881270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.881270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.893596 (E_RNA) where: Base-Base interactions energy: -198.912 where: short stacking energy: -90.149 Base-Backbone interact. energy: -0.314 local terms energy: -110.668007 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -24.683 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: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -278.307579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.307579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.491947 (E_RNA) where: Base-Base interactions energy: -187.425 where: short stacking energy: -84.873 Base-Backbone interact. energy: -1.612 local terms energy: -89.455458 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -17.206 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -226.179699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.179699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.202500 (E_RNA) where: Base-Base interactions energy: -148.200 where: short stacking energy: -67.269 Base-Backbone interact. energy: -0.532 local terms energy: -77.469958 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -9.277 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: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -217.034450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.034450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.161557 (E_RNA) where: Base-Base interactions energy: -126.308 where: short stacking energy: -66.236 Base-Backbone interact. energy: -0.656 local terms energy: -90.197287 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -5.557 tors. eta vs tors. theta energy: -14.486 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: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -195.714746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.714746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.901239 (E_RNA) where: Base-Base interactions energy: -108.800 where: short stacking energy: -64.620 Base-Backbone interact. energy: -0.300 local terms energy: -86.801223 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -12.870 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -395.987071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.987071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.029446 (E_RNA) where: Base-Base interactions energy: -276.032 where: short stacking energy: -126.843 Base-Backbone interact. energy: -0.741 local terms energy: -119.256495 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -30.380 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: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -385.478935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.478935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.528503 (E_RNA) where: Base-Base interactions energy: -257.138 where: short stacking energy: -113.989 Base-Backbone interact. energy: -1.464 local terms energy: -126.926815 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -33.453 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: 236 Temperature: 1.000000 Total energy: -362.536659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.536659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.788727 (E_RNA) where: Base-Base interactions energy: -248.978 where: short stacking energy: -105.609 Base-Backbone interact. energy: -0.527 local terms energy: -113.284138 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -325.342714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.342714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.456027 (E_RNA) where: Base-Base interactions energy: -214.196 where: short stacking energy: -103.918 Base-Backbone interact. energy: 1.149 local terms energy: -112.408956 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -25.188 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -323.532937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.532937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.612060 (E_RNA) where: Base-Base interactions energy: -211.916 where: short stacking energy: -112.995 Base-Backbone interact. energy: -0.319 local terms energy: -111.377480 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -27.152 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: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -319.473703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.473703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.485013 (E_RNA) where: Base-Base interactions energy: -214.039 where: short stacking energy: -98.282 Base-Backbone interact. energy: -0.502 local terms energy: -104.943895 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -24.027 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: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -312.953343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.953343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.000272 (E_RNA) where: Base-Base interactions energy: -209.578 where: short stacking energy: -99.654 Base-Backbone interact. energy: -0.638 local terms energy: -102.784651 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -23.176 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: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -211.194720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.194720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.266907 (E_RNA) where: Base-Base interactions energy: -121.887 where: short stacking energy: -69.167 Base-Backbone interact. energy: -0.110 local terms energy: -89.269238 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -10.903 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: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -223.305553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.305553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.308422 (E_RNA) where: Base-Base interactions energy: -131.957 where: short stacking energy: -71.759 Base-Backbone interact. energy: 0.350 local terms energy: -91.701902 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -15.030 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: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -205.436079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.436079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.471338 (E_RNA) where: Base-Base interactions energy: -123.969 where: short stacking energy: -68.359 Base-Backbone interact. energy: -0.128 local terms energy: -81.374525 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -7.800 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: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -393.233633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.233633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.367924 (E_RNA) where: Base-Base interactions energy: -269.186 where: short stacking energy: -113.630 Base-Backbone interact. energy: 0.807 local terms energy: -124.988469 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -32.394 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: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -388.515690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.515690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.515690 (E_RNA) where: Base-Base interactions energy: -260.427 where: short stacking energy: -118.719 Base-Backbone interact. energy: -0.443 local terms energy: -127.645831 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -32.658 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: 237 Temperature: 1.000000 Total energy: -380.034068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.034068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.035926 (E_RNA) where: Base-Base interactions energy: -264.223 where: short stacking energy: -114.013 Base-Backbone interact. energy: -1.193 local terms energy: -114.619767 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -335.759905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.759905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.831170 (E_RNA) where: Base-Base interactions energy: -218.527 where: short stacking energy: -109.618 Base-Backbone interact. energy: -0.090 local terms energy: -117.213822 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -27.358 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: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -314.599846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.599846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.775666 (E_RNA) where: Base-Base interactions energy: -209.074 where: short stacking energy: -107.070 Base-Backbone interact. energy: -0.207 local terms energy: -105.494285 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -27.727 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: 237 Temperature: 1.150000 Total energy: -336.144553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.144553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.144553 (E_RNA) where: Base-Base interactions energy: -225.927 where: short stacking energy: -111.918 Base-Backbone interact. energy: -0.132 local terms energy: -110.085184 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -24.984 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: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -281.338458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.338458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.323681 (E_RNA) where: Base-Base interactions energy: -180.068 where: short stacking energy: -81.968 Base-Backbone interact. energy: -0.846 local terms energy: -101.409691 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -18.757 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -255.619222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.619222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.736439 (E_RNA) where: Base-Base interactions energy: -156.785 where: short stacking energy: -81.615 Base-Backbone interact. energy: -1.115 local terms energy: -97.836134 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -17.776 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: 237 Temperature: 1.300000 Total energy: -214.532018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.532018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.111601 (E_RNA) where: Base-Base interactions energy: -111.021 where: short stacking energy: -57.976 Base-Backbone interact. energy: -1.073 local terms energy: -103.017486 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -16.623 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: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -207.824242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.824242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.824242 (E_RNA) where: Base-Base interactions energy: -117.455 where: short stacking energy: -58.804 Base-Backbone interact. energy: -1.564 local terms energy: -88.804902 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -12.552 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: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -396.047852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.047852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.047852 (E_RNA) where: Base-Base interactions energy: -271.792 where: short stacking energy: -119.802 Base-Backbone interact. energy: -0.869 local terms energy: -123.386753 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -29.963 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: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -381.906917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.906917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.906917 (E_RNA) where: Base-Base interactions energy: -257.261 where: short stacking energy: -115.351 Base-Backbone interact. energy: -1.738 local terms energy: -122.907522 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -30.709 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: 238 Temperature: 1.000000 Total energy: -377.826913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.826913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.859861 (E_RNA) where: Base-Base interactions energy: -262.173 where: short stacking energy: -111.886 Base-Backbone interact. energy: -0.222 local terms energy: -115.465124 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -31.478 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: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -351.548778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.548778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.623046 (E_RNA) where: Base-Base interactions energy: -228.699 where: short stacking energy: -111.701 Base-Backbone interact. energy: 0.463 local terms energy: -123.386867 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -30.052 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: 238 Temperature: 1.100000 Total energy: -314.696222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.696222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.785863 (E_RNA) where: Base-Base interactions energy: -210.124 where: short stacking energy: -92.362 Base-Backbone interact. energy: -0.100 local terms energy: -104.561512 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -24.243 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: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -309.740481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.740481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.133890 (E_RNA) where: Base-Base interactions energy: -206.357 where: short stacking energy: -93.197 Base-Backbone interact. energy: -0.793 local terms energy: -102.983737 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -21.421 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: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -309.893704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.893704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.914676 (E_RNA) where: Base-Base interactions energy: -199.026 where: short stacking energy: -85.199 Base-Backbone interact. energy: -0.633 local terms energy: -110.255914 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -25.624 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: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -235.108476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.108476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.773964 (E_RNA) where: Base-Base interactions energy: -159.579 where: short stacking energy: -76.246 Base-Backbone interact. energy: 0.347 local terms energy: -76.541825 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -11.849 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -199.053753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.053753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.078285 (E_RNA) where: Base-Base interactions energy: -113.844 where: short stacking energy: -61.013 Base-Backbone interact. energy: -0.347 local terms energy: -84.887381 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -8.889 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: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -203.622204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.622204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.670187 (E_RNA) where: Base-Base interactions energy: -111.732 where: short stacking energy: -62.042 Base-Backbone interact. energy: -0.167 local terms energy: -91.771642 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -14.371 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: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -387.880859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.880859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.947441 (E_RNA) where: Base-Base interactions energy: -267.538 where: short stacking energy: -127.058 Base-Backbone interact. energy: -0.663 local terms energy: -119.746099 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -29.469 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -381.962967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.962967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.093931 (E_RNA) where: Base-Base interactions energy: -257.247 where: short stacking energy: -125.074 Base-Backbone interact. energy: -0.608 local terms energy: -124.238817 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -33.279 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -366.755424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.755424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.788624 (E_RNA) where: Base-Base interactions energy: -257.426 where: short stacking energy: -119.666 Base-Backbone interact. energy: -0.265 local terms energy: -109.097336 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -23.953 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: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -325.354915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.354915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.354915 (E_RNA) where: Base-Base interactions energy: -215.816 where: short stacking energy: -93.618 Base-Backbone interact. energy: 0.133 local terms energy: -109.672192 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -22.224 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: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -340.959461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.959461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.479398 (E_RNA) where: Base-Base interactions energy: -230.337 where: short stacking energy: -120.658 Base-Backbone interact. energy: 0.397 local terms energy: -111.538660 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -26.754 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -325.189737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.189737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.191563 (E_RNA) where: Base-Base interactions energy: -213.158 where: short stacking energy: -102.725 Base-Backbone interact. energy: -1.602 local terms energy: -110.432176 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -312.351963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.351963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.647225 (E_RNA) where: Base-Base interactions energy: -208.776 where: short stacking energy: -104.449 Base-Backbone interact. energy: -2.670 local terms energy: -101.201571 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -24.486 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: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -225.080547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.080547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.572447 (E_RNA) where: Base-Base interactions energy: -136.795 where: short stacking energy: -69.204 Base-Backbone interact. energy: 0.642 local terms energy: -89.419619 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -12.242 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -214.947795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.947795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.044376 (E_RNA) where: Base-Base interactions energy: -133.620 where: short stacking energy: -81.725 Base-Backbone interact. energy: -0.618 local terms energy: -80.807054 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -4.791 tors. eta vs tors. theta energy: -13.662 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: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -217.368758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.368758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.686540 (E_RNA) where: Base-Base interactions energy: -126.280 where: short stacking energy: -70.416 Base-Backbone interact. energy: -1.028 local terms energy: -90.378098 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -15.189 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -389.390657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.390657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.607009 (E_RNA) where: Base-Base interactions energy: -267.027 where: short stacking energy: -126.111 Base-Backbone interact. energy: -0.661 local terms energy: -121.919461 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -33.736 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: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -382.186765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.186765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.362488 (E_RNA) where: Base-Base interactions energy: -262.413 where: short stacking energy: -119.338 Base-Backbone interact. energy: -0.713 local terms energy: -119.236882 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -374.985262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.985262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.990488 (E_RNA) where: Base-Base interactions energy: -263.260 where: short stacking energy: -116.699 Base-Backbone interact. energy: -1.580 local terms energy: -110.150620 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -28.364 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: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -345.735478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.735478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.965344 (E_RNA) where: Base-Base interactions energy: -238.882 where: short stacking energy: -114.990 Base-Backbone interact. energy: -0.754 local terms energy: -106.328775 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -21.481 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: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -331.705586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.705586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.767373 (E_RNA) where: Base-Base interactions energy: -219.024 where: short stacking energy: -113.017 Base-Backbone interact. energy: -0.241 local terms energy: -112.503054 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -26.949 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: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -318.973669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.973669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.973669 (E_RNA) where: Base-Base interactions energy: -206.225 where: short stacking energy: -93.707 Base-Backbone interact. energy: -0.915 local terms energy: -111.834171 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -26.553 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: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -313.717995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.717995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.982656 (E_RNA) where: Base-Base interactions energy: -212.034 where: short stacking energy: -102.126 Base-Backbone interact. energy: 0.373 local terms energy: -102.321397 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -22.862 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: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -228.118422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.118422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.455026 (E_RNA) where: Base-Base interactions energy: -137.905 where: short stacking energy: -85.124 Base-Backbone interact. energy: -0.019 local terms energy: -90.530281 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -221.402949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.402949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.433223 (E_RNA) where: Base-Base interactions energy: -135.524 where: short stacking energy: -76.896 Base-Backbone interact. energy: 1.005 local terms energy: -86.913953 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -5.001 tors. eta vs tors. theta energy: -19.485 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: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -207.088851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.088851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.490501 (E_RNA) where: Base-Base interactions energy: -103.552 where: short stacking energy: -58.392 Base-Backbone interact. energy: -0.049 local terms energy: -103.889199 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -384.420804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.420804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.496705 (E_RNA) where: Base-Base interactions energy: -265.812 where: short stacking energy: -119.988 Base-Backbone interact. energy: -1.197 local terms energy: -117.487509 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -31.331 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: 241 Temperature: 0.950000 Total energy: -372.055570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.055570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.068249 (E_RNA) where: Base-Base interactions energy: -254.194 where: short stacking energy: -119.144 Base-Backbone interact. energy: -0.167 local terms energy: -117.707897 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -33.008 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: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -360.073786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.073786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.319037 (E_RNA) where: Base-Base interactions energy: -230.574 where: short stacking energy: -114.803 Base-Backbone interact. energy: -0.841 local terms energy: -128.903452 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -31.237 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: 241 Temperature: 1.050000 Total energy: -357.627313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.627313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.671179 (E_RNA) where: Base-Base interactions energy: -244.386 where: short stacking energy: -123.914 Base-Backbone interact. energy: 1.568 local terms energy: -114.852484 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -28.488 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: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -344.461857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.461857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.600988 (E_RNA) where: Base-Base interactions energy: -232.636 where: short stacking energy: -113.423 Base-Backbone interact. energy: 0.299 local terms energy: -112.264414 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -31.679 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: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -329.720603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.720603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.848682 (E_RNA) where: Base-Base interactions energy: -214.338 where: short stacking energy: -106.904 Base-Backbone interact. energy: -0.304 local terms energy: -115.205776 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -23.937 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: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -308.209164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.209164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.433241 (E_RNA) where: Base-Base interactions energy: -191.954 where: short stacking energy: -85.002 Base-Backbone interact. energy: -1.886 local terms energy: -114.593127 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -24.817 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: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -217.925223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.925223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.983005 (E_RNA) where: Base-Base interactions energy: -124.282 where: short stacking energy: -72.085 Base-Backbone interact. energy: -0.329 local terms energy: -93.372495 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -12.372 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: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -216.302829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.302829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.302829 (E_RNA) where: Base-Base interactions energy: -124.293 where: short stacking energy: -74.670 Base-Backbone interact. energy: -0.336 local terms energy: -91.673479 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -21.442 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: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -221.714920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.714920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.848505 (E_RNA) where: Base-Base interactions energy: -131.078 where: short stacking energy: -70.291 Base-Backbone interact. energy: 0.495 local terms energy: -91.265923 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -11.616 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: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -387.135886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.135886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.161980 (E_RNA) where: Base-Base interactions energy: -269.723 where: short stacking energy: -123.043 Base-Backbone interact. energy: -0.397 local terms energy: -117.041885 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -29.656 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: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -358.122574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.122574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.170271 (E_RNA) where: Base-Base interactions energy: -230.430 where: short stacking energy: -112.931 Base-Backbone interact. energy: -1.367 local terms energy: -126.372727 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -30.735 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: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -345.359668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.359668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.424725 (E_RNA) where: Base-Base interactions energy: -229.668 where: short stacking energy: -104.669 Base-Backbone interact. energy: 0.584 local terms energy: -116.340944 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -29.037 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: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -339.401239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.401239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.431010 (E_RNA) where: Base-Base interactions energy: -220.345 where: short stacking energy: -113.426 Base-Backbone interact. energy: -0.502 local terms energy: -118.583329 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -29.822 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: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -332.578668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.578668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.003639 (E_RNA) where: Base-Base interactions energy: -217.815 where: short stacking energy: -107.104 Base-Backbone interact. energy: -0.003 local terms energy: -115.185569 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -30.004 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: 242 Temperature: 1.150000 Total energy: -324.396255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.396255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.691076 (E_RNA) where: Base-Base interactions energy: -219.125 where: short stacking energy: -108.911 Base-Backbone interact. energy: -0.510 local terms energy: -105.056395 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -30.846 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: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -312.383435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.383435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.490854 (E_RNA) where: Base-Base interactions energy: -207.699 where: short stacking energy: -94.472 Base-Backbone interact. energy: -0.594 local terms energy: -104.197183 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -23.787 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: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -226.692093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.692093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.804842 (E_RNA) where: Base-Base interactions energy: -138.290 where: short stacking energy: -79.122 Base-Backbone interact. energy: 0.020 local terms energy: -88.534738 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -20.106 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: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -224.549886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.549886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.005036 (E_RNA) where: Base-Base interactions energy: -131.617 where: short stacking energy: -76.730 Base-Backbone interact. energy: -0.107 local terms energy: -93.280867 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -12.523 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -18.013 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -207.929666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.929666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.041708 (E_RNA) where: Base-Base interactions energy: -122.143 where: short stacking energy: -68.220 Base-Backbone interact. energy: -0.105 local terms energy: -85.793156 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -10.368 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: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -393.468088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.468088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.606717 (E_RNA) where: Base-Base interactions energy: -262.846 where: short stacking energy: -117.589 Base-Backbone interact. energy: -1.371 local terms energy: -129.389714 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -31.978 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: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -362.027392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.027392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.027392 (E_RNA) where: Base-Base interactions energy: -244.171 where: short stacking energy: -113.230 Base-Backbone interact. energy: -0.339 local terms energy: -117.517932 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -26.974 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: 243 Temperature: 1.000000 Total energy: -345.254264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.254264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.292680 (E_RNA) where: Base-Base interactions energy: -214.975 where: short stacking energy: -98.498 Base-Backbone interact. energy: -0.625 local terms energy: -129.692676 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -26.249 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: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -339.866285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.866285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.883390 (E_RNA) where: Base-Base interactions energy: -224.238 where: short stacking energy: -115.174 Base-Backbone interact. energy: -0.710 local terms energy: -114.935709 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -29.596 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: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -337.401627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.401627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.582119 (E_RNA) where: Base-Base interactions energy: -239.812 where: short stacking energy: -110.972 Base-Backbone interact. energy: 0.337 local terms energy: -98.107278 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -26.980 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -332.615989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.615989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.615989 (E_RNA) where: Base-Base interactions energy: -214.227 where: short stacking energy: -97.514 Base-Backbone interact. energy: -0.106 local terms energy: -118.283208 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -31.467 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: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -305.015016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.015016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.015016 (E_RNA) where: Base-Base interactions energy: -207.209 where: short stacking energy: -94.115 Base-Backbone interact. energy: -0.520 local terms energy: -97.286504 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -22.159 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: 243 Temperature: 1.250000 Total energy: -225.682968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.682968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.853876 (E_RNA) where: Base-Base interactions energy: -131.335 where: short stacking energy: -70.288 Base-Backbone interact. energy: -0.166 local terms energy: -94.353373 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -17.970 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: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -206.619841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.619841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.049843 (E_RNA) where: Base-Base interactions energy: -114.282 where: short stacking energy: -68.478 Base-Backbone interact. energy: -0.200 local terms energy: -92.567609 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -24.116 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: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -222.755841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.755841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.141302 (E_RNA) where: Base-Base interactions energy: -129.287 where: short stacking energy: -68.937 Base-Backbone interact. energy: -0.886 local terms energy: -92.968723 where: bonds (distance) C4'-P energy: -9.355 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -20.644 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -392.919085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.919085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.064791 (E_RNA) where: Base-Base interactions energy: -272.415 where: short stacking energy: -117.837 Base-Backbone interact. energy: 0.599 local terms energy: -121.249536 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -27.181 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: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -356.833444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.833444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.904839 (E_RNA) where: Base-Base interactions energy: -233.280 where: short stacking energy: -110.013 Base-Backbone interact. energy: -1.361 local terms energy: -122.264163 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -26.003 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: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -347.260168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.260168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.274201 (E_RNA) where: Base-Base interactions energy: -228.461 where: short stacking energy: -115.069 Base-Backbone interact. energy: 1.428 local terms energy: -120.241278 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -29.043 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: 244 Temperature: 1.050000 Total energy: -350.077325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.077325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.206482 (E_RNA) where: Base-Base interactions energy: -221.341 where: short stacking energy: -103.501 Base-Backbone interact. energy: -0.790 local terms energy: -128.075952 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -30.897 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -349.532468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.532468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.611728 (E_RNA) where: Base-Base interactions energy: -247.697 where: short stacking energy: -114.642 Base-Backbone interact. energy: -2.110 local terms energy: -99.804624 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -25.851 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: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -321.009806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.009806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.033278 (E_RNA) where: Base-Base interactions energy: -204.681 where: short stacking energy: -100.102 Base-Backbone interact. energy: -0.181 local terms energy: -116.170899 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -26.620 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: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -296.661206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.661206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.792496 (E_RNA) where: Base-Base interactions energy: -208.238 where: short stacking energy: -102.557 Base-Backbone interact. energy: 0.044 local terms energy: -88.597903 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -21.639 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: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -219.042908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.042908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.071940 (E_RNA) where: Base-Base interactions energy: -122.149 where: short stacking energy: -67.910 Base-Backbone interact. energy: 0.233 local terms energy: -97.156407 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -20.192 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: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -223.280999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.280999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.709509 (E_RNA) where: Base-Base interactions energy: -131.261 where: short stacking energy: -62.995 Base-Backbone interact. energy: -0.717 local terms energy: -91.731686 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -13.577 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -198.104347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.104347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.131187 (E_RNA) where: Base-Base interactions energy: -117.858 where: short stacking energy: -58.944 Base-Backbone interact. energy: -1.060 local terms energy: -79.213525 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -11.691 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: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -379.034789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.034789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.303551 (E_RNA) where: Base-Base interactions energy: -253.821 where: short stacking energy: -114.037 Base-Backbone interact. energy: -1.621 local terms energy: -123.861779 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -26.692 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -387.430618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.430618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.462487 (E_RNA) where: Base-Base interactions energy: -251.050 where: short stacking energy: -117.922 Base-Backbone interact. energy: -2.990 local terms energy: -133.422141 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -31.482 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: 245 Temperature: 1.000000 Total energy: -330.173403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.173403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.200155 (E_RNA) where: Base-Base interactions energy: -215.584 where: short stacking energy: -111.561 Base-Backbone interact. energy: -0.035 local terms energy: -114.581426 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -28.266 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: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -352.378988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.378988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.378988 (E_RNA) where: Base-Base interactions energy: -231.181 where: short stacking energy: -111.399 Base-Backbone interact. energy: -0.452 local terms energy: -120.746730 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -30.904 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: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -334.289265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.289265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.356865 (E_RNA) where: Base-Base interactions energy: -216.384 where: short stacking energy: -98.461 Base-Backbone interact. energy: -0.475 local terms energy: -117.497787 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -25.938 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: 245 Temperature: 1.150000 Total energy: -316.506969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.506969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.587127 (E_RNA) where: Base-Base interactions energy: -205.650 where: short stacking energy: -102.326 Base-Backbone interact. energy: -1.300 local terms energy: -109.636379 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -27.128 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: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -315.390763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.390763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.509993 (E_RNA) where: Base-Base interactions energy: -209.322 where: short stacking energy: -98.530 Base-Backbone interact. energy: -0.148 local terms energy: -106.039774 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -22.786 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: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -228.900909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.900909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.551525 (E_RNA) where: Base-Base interactions energy: -135.743 where: short stacking energy: -64.615 Base-Backbone interact. energy: -1.037 local terms energy: -92.770996 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -13.042 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -202.480760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.480760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.723213 (E_RNA) where: Base-Base interactions energy: -115.478 where: short stacking energy: -61.920 Base-Backbone interact. energy: 0.851 local terms energy: -88.096172 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -15.454 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: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -200.433196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.433196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.445495 (E_RNA) where: Base-Base interactions energy: -124.566 where: short stacking energy: -66.483 Base-Backbone interact. energy: -0.317 local terms energy: -75.562846 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -4.434 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: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -386.472355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.472355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.472355 (E_RNA) where: Base-Base interactions energy: -262.208 where: short stacking energy: -121.463 Base-Backbone interact. energy: -0.111 local terms energy: -124.152862 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -26.762 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: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -377.121567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.121567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.221139 (E_RNA) where: Base-Base interactions energy: -259.507 where: short stacking energy: -112.549 Base-Backbone interact. energy: -0.670 local terms energy: -117.044324 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -27.467 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -368.685568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.685568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.685568 (E_RNA) where: Base-Base interactions energy: -255.829 where: short stacking energy: -116.762 Base-Backbone interact. energy: -0.926 local terms energy: -111.930365 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -27.145 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: 246 Temperature: 1.050000 Total energy: -333.568413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.568413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.569708 (E_RNA) where: Base-Base interactions energy: -220.326 where: short stacking energy: -106.756 Base-Backbone interact. energy: -0.290 local terms energy: -112.953573 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -26.627 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: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -330.395635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.395635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.480177 (E_RNA) where: Base-Base interactions energy: -214.370 where: short stacking energy: -101.850 Base-Backbone interact. energy: -0.671 local terms energy: -115.439786 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -29.213 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: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -317.337041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.337041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.466420 (E_RNA) where: Base-Base interactions energy: -208.670 where: short stacking energy: -92.092 Base-Backbone interact. energy: -0.692 local terms energy: -108.104040 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -18.911 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: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -329.838697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.838697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.995081 (E_RNA) where: Base-Base interactions energy: -233.986 where: short stacking energy: -112.760 Base-Backbone interact. energy: -0.899 local terms energy: -95.109401 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -24.511 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: 246 Temperature: 1.250000 Total energy: -230.511878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.511878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.603180 (E_RNA) where: Base-Base interactions energy: -145.389 where: short stacking energy: -79.623 Base-Backbone interact. energy: 3.683 local terms energy: -88.897638 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -14.460 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: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -195.903861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.903861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.135721 (E_RNA) where: Base-Base interactions energy: -109.147 where: short stacking energy: -54.443 Base-Backbone interact. energy: 0.829 local terms energy: -87.817058 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -4.874 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: 246 Temperature: 1.350000 Total energy: -201.523439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.523439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.609364 (E_RNA) where: Base-Base interactions energy: -116.370 where: short stacking energy: -64.887 Base-Backbone interact. energy: -0.081 local terms energy: -85.159172 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -9.883 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -390.276646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.276646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.306061 (E_RNA) where: Base-Base interactions energy: -261.729 where: short stacking energy: -126.002 Base-Backbone interact. energy: -1.092 local terms energy: -127.484754 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -31.083 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -383.445850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.445850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.476576 (E_RNA) where: Base-Base interactions energy: -256.786 where: short stacking energy: -114.862 Base-Backbone interact. energy: -1.216 local terms energy: -125.474581 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -30.460 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: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -368.427229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.427229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.498475 (E_RNA) where: Base-Base interactions energy: -247.232 where: short stacking energy: -114.251 Base-Backbone interact. energy: 0.634 local terms energy: -121.900917 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -31.920 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: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -347.310528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.310528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.310528 (E_RNA) where: Base-Base interactions energy: -229.255 where: short stacking energy: -104.820 Base-Backbone interact. energy: -0.705 local terms energy: -117.350798 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -30.624 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: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -310.137346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.137346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.270632 (E_RNA) where: Base-Base interactions energy: -197.988 where: short stacking energy: -86.104 Base-Backbone interact. energy: 1.329 local terms energy: -113.611496 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -21.278 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: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -311.436071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.436071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.887676 (E_RNA) where: Base-Base interactions energy: -208.547 where: short stacking energy: -107.732 Base-Backbone interact. energy: -1.147 local terms energy: -102.193052 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -25.472 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -322.291902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.291902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.307051 (E_RNA) where: Base-Base interactions energy: -213.810 where: short stacking energy: -95.448 Base-Backbone interact. energy: 0.636 local terms energy: -109.133760 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -26.421 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: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -243.608986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.608986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.061900 (E_RNA) where: Base-Base interactions energy: -151.123 where: short stacking energy: -66.587 Base-Backbone interact. energy: 0.310 local terms energy: -93.248891 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -15.715 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -221.119480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.119480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.210930 (E_RNA) where: Base-Base interactions energy: -127.506 where: short stacking energy: -73.733 Base-Backbone interact. energy: -0.348 local terms energy: -93.357299 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -16.326 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -219.887906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.887906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.887906 (E_RNA) where: Base-Base interactions energy: -137.204 where: short stacking energy: -82.020 Base-Backbone interact. energy: -0.700 local terms energy: -81.983296 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -16.497 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: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -399.303069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.303069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.303069 (E_RNA) where: Base-Base interactions energy: -269.909 where: short stacking energy: -130.863 Base-Backbone interact. energy: -0.819 local terms energy: -128.575087 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -33.405 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: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -376.058381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.058381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.206460 (E_RNA) where: Base-Base interactions energy: -255.967 where: short stacking energy: -111.289 Base-Backbone interact. energy: -0.588 local terms energy: -119.651611 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -28.429 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -364.226347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.226347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.443819 (E_RNA) where: Base-Base interactions energy: -236.949 where: short stacking energy: -109.782 Base-Backbone interact. energy: -0.465 local terms energy: -127.028972 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -30.367 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: 248 Temperature: 1.050000 Total energy: -348.879193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.879193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.906073 (E_RNA) where: Base-Base interactions energy: -232.924 where: short stacking energy: -100.570 Base-Backbone interact. energy: -0.269 local terms energy: -115.713442 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -26.472 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: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -329.920994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.920994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.920994 (E_RNA) where: Base-Base interactions energy: -218.024 where: short stacking energy: -107.973 Base-Backbone interact. energy: -0.011 local terms energy: -111.886037 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -28.021 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: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -311.689133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.689133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.795981 (E_RNA) where: Base-Base interactions energy: -206.969 where: short stacking energy: -102.626 Base-Backbone interact. energy: 1.142 local terms energy: -105.968388 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -26.915 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: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -314.195012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.195012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.391714 (E_RNA) where: Base-Base interactions energy: -201.250 where: short stacking energy: -93.449 Base-Backbone interact. energy: -0.644 local terms energy: -112.498142 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -230.527659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.527659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.533061 (E_RNA) where: Base-Base interactions energy: -136.330 where: short stacking energy: -71.775 Base-Backbone interact. energy: -0.419 local terms energy: -93.783697 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -16.373 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: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -205.054130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.054130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.252176 (E_RNA) where: Base-Base interactions energy: -125.368 where: short stacking energy: -73.830 Base-Backbone interact. energy: -0.105 local terms energy: -79.778848 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -15.381 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: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -198.233722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.233722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.368890 (E_RNA) where: Base-Base interactions energy: -117.101 where: short stacking energy: -61.793 Base-Backbone interact. energy: -0.228 local terms energy: -81.040025 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -11.475 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: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -392.878540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.878540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.961261 (E_RNA) where: Base-Base interactions energy: -274.214 where: short stacking energy: -130.836 Base-Backbone interact. energy: -3.299 local terms energy: -115.448622 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -32.083 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: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -366.138858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.138858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.138858 (E_RNA) where: Base-Base interactions energy: -246.791 where: short stacking energy: -116.774 Base-Backbone interact. energy: -0.018 local terms energy: -119.329599 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -31.959 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: 249 Temperature: 1.000000 Total energy: -360.036565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.036565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.066560 (E_RNA) where: Base-Base interactions energy: -243.477 where: short stacking energy: -102.778 Base-Backbone interact. energy: -2.329 local terms energy: -114.260339 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -27.375 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -333.998498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.998498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.141919 (E_RNA) where: Base-Base interactions energy: -230.649 where: short stacking energy: -113.150 Base-Backbone interact. energy: -0.542 local terms energy: -102.951214 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -324.046056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.046056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.046056 (E_RNA) where: Base-Base interactions energy: -208.544 where: short stacking energy: -98.942 Base-Backbone interact. energy: -1.283 local terms energy: -114.218610 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -26.474 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: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -316.936975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.936975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.936975 (E_RNA) where: Base-Base interactions energy: -208.503 where: short stacking energy: -95.567 Base-Backbone interact. energy: -0.467 local terms energy: -107.966377 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -24.376 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: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -311.457874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.457874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.643484 (E_RNA) where: Base-Base interactions energy: -214.837 where: short stacking energy: -94.878 Base-Backbone interact. energy: -1.364 local terms energy: -95.442443 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -6.722 tors. eta vs tors. theta energy: -19.545 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: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -238.723944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.723944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.794639 (E_RNA) where: Base-Base interactions energy: -138.843 where: short stacking energy: -76.894 Base-Backbone interact. energy: -0.462 local terms energy: -99.490296 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -18.256 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: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -219.776285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.776285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.109630 (E_RNA) where: Base-Base interactions energy: -126.338 where: short stacking energy: -63.624 Base-Backbone interact. energy: -1.321 local terms energy: -92.450395 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -16.097 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -193.354118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.354118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.372088 (E_RNA) where: Base-Base interactions energy: -115.877 where: short stacking energy: -55.286 Base-Backbone interact. energy: 0.294 local terms energy: -77.789095 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -6.339 tors. eta vs tors. theta energy: -9.366 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: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -386.414009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.414009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.421437 (E_RNA) where: Base-Base interactions energy: -257.252 where: short stacking energy: -120.260 Base-Backbone interact. energy: -1.954 local terms energy: -127.215483 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -32.866 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: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -367.767754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.767754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.870435 (E_RNA) where: Base-Base interactions energy: -239.152 where: short stacking energy: -125.005 Base-Backbone interact. energy: -0.670 local terms energy: -128.048144 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -32.138 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: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -346.493694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.493694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.581169 (E_RNA) where: Base-Base interactions energy: -232.165 where: short stacking energy: -113.005 Base-Backbone interact. energy: 0.452 local terms energy: -114.868643 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -348.741345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.741345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.798367 (E_RNA) where: Base-Base interactions energy: -236.128 where: short stacking energy: -101.529 Base-Backbone interact. energy: 0.664 local terms energy: -113.334138 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -27.011 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -331.246466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.246466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.607746 (E_RNA) where: Base-Base interactions energy: -224.338 where: short stacking energy: -113.144 Base-Backbone interact. energy: -0.605 local terms energy: -106.663879 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -25.530 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: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -328.663809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.663809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.719384 (E_RNA) where: Base-Base interactions energy: -220.204 where: short stacking energy: -100.890 Base-Backbone interact. energy: -0.687 local terms energy: -107.829002 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -23.921 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: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -285.270408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.270408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.333779 (E_RNA) where: Base-Base interactions energy: -182.072 where: short stacking energy: -97.150 Base-Backbone interact. energy: -0.165 local terms energy: -103.096281 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -24.456 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: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -297.339884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.339884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.564923 (E_RNA) where: Base-Base interactions energy: -205.211 where: short stacking energy: -99.746 Base-Backbone interact. energy: -0.694 local terms energy: -91.659827 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -7.004 tors. eta vs tors. theta energy: -21.745 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: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -201.389243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.389243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.431867 (E_RNA) where: Base-Base interactions energy: -112.196 where: short stacking energy: -58.054 Base-Backbone interact. energy: -0.108 local terms energy: -89.127268 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -16.139 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: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -217.704790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.704790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.706216 (E_RNA) where: Base-Base interactions energy: -135.530 where: short stacking energy: -66.582 Base-Backbone interact. energy: -0.157 local terms energy: -82.018971 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -13.478 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: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -389.982606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.982606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.252650 (E_RNA) where: Base-Base interactions energy: -266.385 where: short stacking energy: -122.385 Base-Backbone interact. energy: -0.629 local terms energy: -123.238188 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -29.438 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: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -357.274355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.274355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.274355 (E_RNA) where: Base-Base interactions energy: -234.001 where: short stacking energy: -122.307 Base-Backbone interact. energy: -0.612 local terms energy: -122.661143 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -33.152 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: 251 Temperature: 1.000000 Total energy: -351.304475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.304475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.411858 (E_RNA) where: Base-Base interactions energy: -230.907 where: short stacking energy: -110.536 Base-Backbone interact. energy: -0.509 local terms energy: -119.996066 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -360.304446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.304446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.363790 (E_RNA) where: Base-Base interactions energy: -248.990 where: short stacking energy: -103.409 Base-Backbone interact. energy: -1.961 local terms energy: -109.412163 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -28.393 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -317.537826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.537826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.680932 (E_RNA) where: Base-Base interactions energy: -211.218 where: short stacking energy: -103.899 Base-Backbone interact. energy: -0.209 local terms energy: -106.254058 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -25.472 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: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -315.748346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.748346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.002939 (E_RNA) where: Base-Base interactions energy: -202.959 where: short stacking energy: -97.550 Base-Backbone interact. energy: -0.136 local terms energy: -112.908075 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -20.363 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: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -293.820851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.820851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.952988 (E_RNA) where: Base-Base interactions energy: -184.361 where: short stacking energy: -102.235 Base-Backbone interact. energy: -0.570 local terms energy: -109.022675 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -28.637 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -265.903568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.903568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.136925 (E_RNA) where: Base-Base interactions energy: -168.899 where: short stacking energy: -82.627 Base-Backbone interact. energy: 0.172 local terms energy: -97.410436 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -15.021 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: 251 Temperature: 1.300000 Total energy: -221.376267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.376267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.448377 (E_RNA) where: Base-Base interactions energy: -128.166 where: short stacking energy: -70.387 Base-Backbone interact. energy: 0.628 local terms energy: -93.910156 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -17.518 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -206.752383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.752383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.752383 (E_RNA) where: Base-Base interactions energy: -120.257 where: short stacking energy: -68.904 Base-Backbone interact. energy: -0.075 local terms energy: -86.420942 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -18.298 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: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -392.844568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.844568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.859164 (E_RNA) where: Base-Base interactions energy: -273.720 where: short stacking energy: -126.478 Base-Backbone interact. energy: -0.829 local terms energy: -118.310495 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -346.284175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.284175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.284175 (E_RNA) where: Base-Base interactions energy: -225.444 where: short stacking energy: -108.244 Base-Backbone interact. energy: -1.941 local terms energy: -118.898804 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -28.546 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: 252 Temperature: 1.000000 Total energy: -371.614251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.614251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.702567 (E_RNA) where: Base-Base interactions energy: -248.753 where: short stacking energy: -117.257 Base-Backbone interact. energy: -0.288 local terms energy: -122.662388 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -31.540 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: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -346.089437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.089437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.288473 (E_RNA) where: Base-Base interactions energy: -226.699 where: short stacking energy: -112.369 Base-Backbone interact. energy: -1.221 local terms energy: -118.367791 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -31.651 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: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -322.084887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.084887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.151011 (E_RNA) where: Base-Base interactions energy: -206.054 where: short stacking energy: -93.609 Base-Backbone interact. energy: -0.118 local terms energy: -115.978808 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -25.819 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: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -317.689563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.689563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.748757 (E_RNA) where: Base-Base interactions energy: -207.249 where: short stacking energy: -91.581 Base-Backbone interact. energy: -1.126 local terms energy: -109.372865 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -24.183 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: 252 Temperature: 1.200000 Total energy: -273.535720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.535720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.581770 (E_RNA) where: Base-Base interactions energy: -177.141 where: short stacking energy: -78.758 Base-Backbone interact. energy: -1.080 local terms energy: -95.361544 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -17.513 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: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -222.443908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.443908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.472337 (E_RNA) where: Base-Base interactions energy: -139.353 where: short stacking energy: -69.580 Base-Backbone interact. energy: -0.232 local terms energy: -82.887315 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -9.178 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: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -220.810316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.810316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.883260 (E_RNA) where: Base-Base interactions energy: -126.098 where: short stacking energy: -72.993 Base-Backbone interact. energy: 0.113 local terms energy: -94.898375 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -15.837 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: 252 Temperature: 1.350000 Total energy: -207.480245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.480245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.563559 (E_RNA) where: Base-Base interactions energy: -117.735 where: short stacking energy: -60.006 Base-Backbone interact. energy: -0.037 local terms energy: -89.791877 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -11.417 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -405.801259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.801259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.840342 (E_RNA) where: Base-Base interactions energy: -267.088 where: short stacking energy: -124.250 Base-Backbone interact. energy: -0.626 local terms energy: -138.126831 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -38.024 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: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -385.577903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.577903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.592758 (E_RNA) where: Base-Base interactions energy: -267.744 where: short stacking energy: -115.880 Base-Backbone interact. energy: -0.508 local terms energy: -117.340563 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -28.594 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: 253 Temperature: 1.000000 Total energy: -345.509643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.509643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.608976 (E_RNA) where: Base-Base interactions energy: -223.292 where: short stacking energy: -112.843 Base-Backbone interact. energy: -0.818 local terms energy: -121.498436 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -28.918 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: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -344.124904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.124904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.320862 (E_RNA) where: Base-Base interactions energy: -231.885 where: short stacking energy: -113.379 Base-Backbone interact. energy: -0.291 local terms energy: -112.145142 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -28.989 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: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -317.014839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.014839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.094067 (E_RNA) where: Base-Base interactions energy: -202.623 where: short stacking energy: -95.978 Base-Backbone interact. energy: -0.516 local terms energy: -113.954181 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -26.022 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: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -326.392505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.392505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.392505 (E_RNA) where: Base-Base interactions energy: -223.862 where: short stacking energy: -107.349 Base-Backbone interact. energy: 1.278 local terms energy: -103.808317 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -23.012 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: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -293.160414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.160414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.390604 (E_RNA) where: Base-Base interactions energy: -199.254 where: short stacking energy: -87.863 Base-Backbone interact. energy: 0.012 local terms energy: -94.147877 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -20.117 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: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -214.820435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.820435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.051229 (E_RNA) where: Base-Base interactions energy: -130.237 where: short stacking energy: -67.197 Base-Backbone interact. energy: -0.340 local terms energy: -84.473899 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -10.887 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: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -218.719854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.719854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.093755 (E_RNA) where: Base-Base interactions energy: -143.025 where: short stacking energy: -79.518 Base-Backbone interact. energy: -3.059 local terms energy: -73.009691 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -12.452 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -199.096874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.096874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.096874 (E_RNA) where: Base-Base interactions energy: -117.269 where: short stacking energy: -63.862 Base-Backbone interact. energy: 0.914 local terms energy: -82.741559 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -14.084 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: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -404.145481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.145481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.218431 (E_RNA) where: Base-Base interactions energy: -272.605 where: short stacking energy: -122.257 Base-Backbone interact. energy: -0.572 local terms energy: -131.041114 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -33.412 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: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -387.033626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.033626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.113549 (E_RNA) where: Base-Base interactions energy: -260.689 where: short stacking energy: -116.833 Base-Backbone interact. energy: -0.979 local terms energy: -125.445997 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -30.165 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -347.198354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.198354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.323873 (E_RNA) where: Base-Base interactions energy: -226.302 where: short stacking energy: -102.808 Base-Backbone interact. energy: -0.088 local terms energy: -120.933374 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -24.544 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -353.320061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.320061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.334567 (E_RNA) where: Base-Base interactions energy: -244.345 where: short stacking energy: -117.548 Base-Backbone interact. energy: -1.458 local terms energy: -107.532137 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -28.505 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: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -318.396482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.396482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.415908 (E_RNA) where: Base-Base interactions energy: -218.705 where: short stacking energy: -106.420 Base-Backbone interact. energy: -0.718 local terms energy: -98.992957 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -21.192 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: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -328.308943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.308943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.530427 (E_RNA) where: Base-Base interactions energy: -212.268 where: short stacking energy: -103.384 Base-Backbone interact. energy: -0.311 local terms energy: -115.951040 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -31.119 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: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -235.195302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.195302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.303447 (E_RNA) where: Base-Base interactions energy: -142.946 where: short stacking energy: -77.787 Base-Backbone interact. energy: -0.608 local terms energy: -91.749352 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -16.771 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -294.219208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.219208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.352449 (E_RNA) where: Base-Base interactions energy: -196.770 where: short stacking energy: -89.521 Base-Backbone interact. energy: 1.159 local terms energy: -98.740727 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -16.296 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: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -201.658875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.658875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.834753 (E_RNA) where: Base-Base interactions energy: -102.547 where: short stacking energy: -53.577 Base-Backbone interact. energy: -0.228 local terms energy: -99.059873 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -16.399 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -204.506623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.506623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.544920 (E_RNA) where: Base-Base interactions energy: -122.462 where: short stacking energy: -67.945 Base-Backbone interact. energy: -0.148 local terms energy: -81.934257 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -6.537 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: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -389.386556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.386556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.514842 (E_RNA) where: Base-Base interactions energy: -260.297 where: short stacking energy: -120.152 Base-Backbone interact. energy: -0.425 local terms energy: -128.793157 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -363.549273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.549273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.701789 (E_RNA) where: Base-Base interactions energy: -237.194 where: short stacking energy: -116.606 Base-Backbone interact. energy: -0.905 local terms energy: -125.602910 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -29.285 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -373.090458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.090458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.167500 (E_RNA) where: Base-Base interactions energy: -259.764 where: short stacking energy: -118.737 Base-Backbone interact. energy: -0.539 local terms energy: -112.863593 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -27.123 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: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -347.488630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.488630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.854613 (E_RNA) where: Base-Base interactions energy: -231.360 where: short stacking energy: -117.710 Base-Backbone interact. energy: -1.189 local terms energy: -115.305876 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -31.476 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -331.210571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.210571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.210571 (E_RNA) where: Base-Base interactions energy: -217.073 where: short stacking energy: -98.715 Base-Backbone interact. energy: -1.662 local terms energy: -112.474760 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -25.092 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: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -317.605970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.605970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.612813 (E_RNA) where: Base-Base interactions energy: -198.489 where: short stacking energy: -98.965 Base-Backbone interact. energy: -0.218 local terms energy: -118.906062 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -27.139 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: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -219.651841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.651841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.751769 (E_RNA) where: Base-Base interactions energy: -124.966 where: short stacking energy: -71.037 Base-Backbone interact. energy: -0.139 local terms energy: -94.646537 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -16.180 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: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -289.702522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.702522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.731694 (E_RNA) where: Base-Base interactions energy: -197.404 where: short stacking energy: -91.919 Base-Backbone interact. energy: -0.270 local terms energy: -92.058324 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -19.981 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: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -204.489514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.489514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.721491 (E_RNA) where: Base-Base interactions energy: -115.022 where: short stacking energy: -71.781 Base-Backbone interact. energy: 2.169 local terms energy: -91.868127 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -9.378 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: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -208.709800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.709800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.853237 (E_RNA) where: Base-Base interactions energy: -126.199 where: short stacking energy: -72.605 Base-Backbone interact. energy: -0.119 local terms energy: -82.535671 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -12.813 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: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -392.088925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.088925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.088925 (E_RNA) where: Base-Base interactions energy: -265.895 where: short stacking energy: -120.041 Base-Backbone interact. energy: 0.099 local terms energy: -126.293070 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -31.788 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: 256 Temperature: 0.950000 Total energy: -355.518053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.518053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.708552 (E_RNA) where: Base-Base interactions energy: -235.241 where: short stacking energy: -115.107 Base-Backbone interact. energy: -1.250 local terms energy: -119.217650 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -25.730 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: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -374.835842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.835842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.841848 (E_RNA) where: Base-Base interactions energy: -260.106 where: short stacking energy: -116.901 Base-Backbone interact. energy: -0.590 local terms energy: -114.145713 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -35.139 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: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -334.940397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.940397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.940397 (E_RNA) where: Base-Base interactions energy: -216.438 where: short stacking energy: -102.858 Base-Backbone interact. energy: -1.102 local terms energy: -117.400558 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -35.141 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: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -326.598131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.598131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.652447 (E_RNA) where: Base-Base interactions energy: -212.765 where: short stacking energy: -107.223 Base-Backbone interact. energy: -2.414 local terms energy: -111.474101 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -32.528 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: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -314.516806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.516806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.568400 (E_RNA) where: Base-Base interactions energy: -213.622 where: short stacking energy: -87.093 Base-Backbone interact. energy: -0.820 local terms energy: -100.125901 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -19.391 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: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -301.509554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.509554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.589533 (E_RNA) where: Base-Base interactions energy: -198.026 where: short stacking energy: -91.367 Base-Backbone interact. energy: -0.012 local terms energy: -103.551727 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -17.794 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: 256 Temperature: 1.250000 Total energy: -227.816613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.816613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.929544 (E_RNA) where: Base-Base interactions energy: -143.443 where: short stacking energy: -83.928 Base-Backbone interact. energy: 0.065 local terms energy: -84.552046 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -19.942 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: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -198.565324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.565324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.705272 (E_RNA) where: Base-Base interactions energy: -115.135 where: short stacking energy: -66.379 Base-Backbone interact. energy: -0.108 local terms energy: -83.463159 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -13.114 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: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -194.541328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.541328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.592857 (E_RNA) where: Base-Base interactions energy: -118.888 where: short stacking energy: -63.452 Base-Backbone interact. energy: -0.324 local terms energy: -75.381377 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -5.210 tors. eta vs tors. theta energy: -7.074 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: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -377.986463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.986463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.347078 (E_RNA) where: Base-Base interactions energy: -252.305 where: short stacking energy: -114.203 Base-Backbone interact. energy: -3.160 local terms energy: -122.881836 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -30.120 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: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -387.387082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.387082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.405812 (E_RNA) where: Base-Base interactions energy: -259.988 where: short stacking energy: -120.423 Base-Backbone interact. energy: -2.137 local terms energy: -125.280469 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -32.952 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: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -350.149437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.149437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.149437 (E_RNA) where: Base-Base interactions energy: -230.886 where: short stacking energy: -113.540 Base-Backbone interact. energy: -0.570 local terms energy: -118.693372 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -31.235 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: 257 Temperature: 1.050000 Total energy: -332.543581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.543581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.633718 (E_RNA) where: Base-Base interactions energy: -224.001 where: short stacking energy: -113.228 Base-Backbone interact. energy: -0.537 local terms energy: -108.096193 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -28.103 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: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -335.885537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.885537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.152434 (E_RNA) where: Base-Base interactions energy: -228.134 where: short stacking energy: -111.678 Base-Backbone interact. energy: -1.010 local terms energy: -107.009196 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -317.617508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.617508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.061476 (E_RNA) where: Base-Base interactions energy: -219.858 where: short stacking energy: -103.050 Base-Backbone interact. energy: -1.183 local terms energy: -97.020109 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -2.211 tors. eta vs tors. theta energy: -27.675 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: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -316.660098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.660098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.771382 (E_RNA) where: Base-Base interactions energy: -205.418 where: short stacking energy: -101.308 Base-Backbone interact. energy: -1.689 local terms energy: -109.664406 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -26.250 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: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -218.393383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.393383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.502006 (E_RNA) where: Base-Base interactions energy: -132.311 where: short stacking energy: -73.786 Base-Backbone interact. energy: 0.676 local terms energy: -86.867006 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -12.313 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -208.517313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.517313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.909620 (E_RNA) where: Base-Base interactions energy: -115.450 where: short stacking energy: -69.703 Base-Backbone interact. energy: 0.245 local terms energy: -93.704189 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -15.592 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: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -209.857907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.857907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.099529 (E_RNA) where: Base-Base interactions energy: -118.028 where: short stacking energy: -60.609 Base-Backbone interact. energy: -0.540 local terms energy: -91.532118 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -11.393 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: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -391.148211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.148211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.284471 (E_RNA) where: Base-Base interactions energy: -257.695 where: short stacking energy: -119.137 Base-Backbone interact. energy: -0.973 local terms energy: -132.616789 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -36.368 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: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -377.939775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.939775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.033801 (E_RNA) where: Base-Base interactions energy: -259.414 where: short stacking energy: -120.895 Base-Backbone interact. energy: -0.580 local terms energy: -118.039643 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -28.663 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: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -340.476686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.476686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.555895 (E_RNA) where: Base-Base interactions energy: -222.397 where: short stacking energy: -108.123 Base-Backbone interact. energy: 0.290 local terms energy: -118.448794 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -24.454 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: 258 Temperature: 1.050000 Total energy: -343.818187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.818187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.819015 (E_RNA) where: Base-Base interactions energy: -222.756 where: short stacking energy: -111.052 Base-Backbone interact. energy: -0.156 local terms energy: -120.907544 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -30.592 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: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -335.732758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.732758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.813037 (E_RNA) where: Base-Base interactions energy: -220.390 where: short stacking energy: -116.701 Base-Backbone interact. energy: -0.301 local terms energy: -115.121909 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -25.320 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: 258 Temperature: 1.150000 Total energy: -312.815442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.815442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.815442 (E_RNA) where: Base-Base interactions energy: -197.970 where: short stacking energy: -96.186 Base-Backbone interact. energy: -0.440 local terms energy: -114.405032 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -29.929 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: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -317.669230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.669230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.776909 (E_RNA) where: Base-Base interactions energy: -209.139 where: short stacking energy: -102.586 Base-Backbone interact. energy: 2.977 local terms energy: -111.614881 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -25.951 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -270.219590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.219590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.397962 (E_RNA) where: Base-Base interactions energy: -165.830 where: short stacking energy: -100.314 Base-Backbone interact. energy: -0.623 local terms energy: -103.945117 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -29.476 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -217.430264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.430264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.454496 (E_RNA) where: Base-Base interactions energy: -134.632 where: short stacking energy: -82.636 Base-Backbone interact. energy: -0.109 local terms energy: -82.713456 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -14.652 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: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -196.925347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.925347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.925347 (E_RNA) where: Base-Base interactions energy: -119.076 where: short stacking energy: -63.210 Base-Backbone interact. energy: 2.078 local terms energy: -79.927057 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -8.785 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: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -393.764861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.764861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.922506 (E_RNA) where: Base-Base interactions energy: -262.812 where: short stacking energy: -121.653 Base-Backbone interact. energy: -1.481 local terms energy: -129.629230 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -30.879 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: 259 Temperature: 0.950000 Total energy: -367.174251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.174251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.476859 (E_RNA) where: Base-Base interactions energy: -247.506 where: short stacking energy: -116.185 Base-Backbone interact. energy: -2.331 local terms energy: -117.640038 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -28.241 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: 259 Temperature: 1.000000 Total energy: -360.592997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.592997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.607331 (E_RNA) where: Base-Base interactions energy: -242.296 where: short stacking energy: -114.341 Base-Backbone interact. energy: -1.245 local terms energy: -117.066706 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -30.182 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: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -315.037657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.037657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.053868 (E_RNA) where: Base-Base interactions energy: -202.406 where: short stacking energy: -91.984 Base-Backbone interact. energy: -0.111 local terms energy: -112.536984 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -22.745 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: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -326.688185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.688185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.705147 (E_RNA) where: Base-Base interactions energy: -216.702 where: short stacking energy: -101.174 Base-Backbone interact. energy: -0.418 local terms energy: -109.585451 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -28.266 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: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -298.276728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.276728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.315409 (E_RNA) where: Base-Base interactions energy: -192.474 where: short stacking energy: -98.508 Base-Backbone interact. energy: -0.158 local terms energy: -105.682498 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -21.879 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: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -300.738451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.738451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.801139 (E_RNA) where: Base-Base interactions energy: -203.081 where: short stacking energy: -93.851 Base-Backbone interact. energy: -0.791 local terms energy: -96.929004 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -20.728 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: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -235.891557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.891557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.230658 (E_RNA) where: Base-Base interactions energy: -143.477 where: short stacking energy: -66.614 Base-Backbone interact. energy: -1.845 local terms energy: -90.908357 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -11.165 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: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -223.326519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.326519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.360697 (E_RNA) where: Base-Base interactions energy: -142.884 where: short stacking energy: -75.396 Base-Backbone interact. energy: -0.136 local terms energy: -80.341049 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -13.441 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: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -188.761043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.761043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.779955 (E_RNA) where: Base-Base interactions energy: -112.199 where: short stacking energy: -56.550 Base-Backbone interact. energy: 0.357 local terms energy: -76.937586 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -5.850 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: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -383.236105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.236105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.423267 (E_RNA) where: Base-Base interactions energy: -264.011 where: short stacking energy: -129.927 Base-Backbone interact. energy: -1.091 local terms energy: -118.321254 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -31.447 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: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -375.624467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.624467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.641740 (E_RNA) where: Base-Base interactions energy: -259.801 where: short stacking energy: -112.939 Base-Backbone interact. energy: 0.828 local terms energy: -116.669352 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -31.872 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: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -368.819649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.819649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.821889 (E_RNA) where: Base-Base interactions energy: -238.006 where: short stacking energy: -119.272 Base-Backbone interact. energy: -2.283 local terms energy: -128.532323 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -347.472323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.472323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.480950 (E_RNA) where: Base-Base interactions energy: -233.113 where: short stacking energy: -117.175 Base-Backbone interact. energy: 0.570 local terms energy: -114.937759 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -30.100 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: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -324.099259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.099259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.124693 (E_RNA) where: Base-Base interactions energy: -213.152 where: short stacking energy: -103.872 Base-Backbone interact. energy: -1.331 local terms energy: -109.642048 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -24.194 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: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -327.542677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.542677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.943432 (E_RNA) where: Base-Base interactions energy: -222.673 where: short stacking energy: -93.075 Base-Backbone interact. energy: -0.889 local terms energy: -104.381341 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -23.281 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: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -306.756399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.756399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.769149 (E_RNA) where: Base-Base interactions energy: -203.785 where: short stacking energy: -89.040 Base-Backbone interact. energy: -0.429 local terms energy: -102.554732 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -22.778 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: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -219.881766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.881766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.997314 (E_RNA) where: Base-Base interactions energy: -129.858 where: short stacking energy: -63.915 Base-Backbone interact. energy: -1.241 local terms energy: -88.898383 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -11.146 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: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -196.275267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.275267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.459141 (E_RNA) where: Base-Base interactions energy: -110.512 where: short stacking energy: -59.992 Base-Backbone interact. energy: -0.086 local terms energy: -85.861138 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -11.305 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: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -197.044138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.044138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.227196 (E_RNA) where: Base-Base interactions energy: -116.537 where: short stacking energy: -64.796 Base-Backbone interact. energy: -0.199 local terms energy: -80.491052 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -11.118 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: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -386.842094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.842094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.990835 (E_RNA) where: Base-Base interactions energy: -254.351 where: short stacking energy: -127.189 Base-Backbone interact. energy: -0.491 local terms energy: -132.148230 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -35.020 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: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -378.179230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.179230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.183743 (E_RNA) where: Base-Base interactions energy: -255.202 where: short stacking energy: -108.563 Base-Backbone interact. energy: -0.963 local terms energy: -122.018913 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -29.546 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: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -362.526892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.526892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.605332 (E_RNA) where: Base-Base interactions energy: -244.689 where: short stacking energy: -112.480 Base-Backbone interact. energy: -1.025 local terms energy: -116.890903 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -29.717 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: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -328.597559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.597559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.705856 (E_RNA) where: Base-Base interactions energy: -221.141 where: short stacking energy: -107.479 Base-Backbone interact. energy: -0.053 local terms energy: -107.511946 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -329.493173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.493173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.493173 (E_RNA) where: Base-Base interactions energy: -211.045 where: short stacking energy: -104.776 Base-Backbone interact. energy: -0.664 local terms energy: -117.784245 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -27.105 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: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -319.169805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.169805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.399601 (E_RNA) where: Base-Base interactions energy: -197.269 where: short stacking energy: -90.642 Base-Backbone interact. energy: -1.436 local terms energy: -120.693774 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -326.200033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.200033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.243991 (E_RNA) where: Base-Base interactions energy: -213.683 where: short stacking energy: -97.917 Base-Backbone interact. energy: -0.710 local terms energy: -111.851300 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -30.787 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: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -227.972549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.972549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.021414 (E_RNA) where: Base-Base interactions energy: -136.640 where: short stacking energy: -83.544 Base-Backbone interact. energy: -0.485 local terms energy: -90.896880 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: -17.526 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: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -207.982752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.982752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.165106 (E_RNA) where: Base-Base interactions energy: -113.148 where: short stacking energy: -60.854 Base-Backbone interact. energy: -0.106 local terms energy: -94.910407 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -13.581 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: 261 Temperature: 1.350000 Total energy: -210.591237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.591237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.591237 (E_RNA) where: Base-Base interactions energy: -121.892 where: short stacking energy: -60.503 Base-Backbone interact. energy: -0.200 local terms energy: -88.498471 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -11.421 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: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -387.371117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.371117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.768252 (E_RNA) where: Base-Base interactions energy: -266.083 where: short stacking energy: -122.173 Base-Backbone interact. energy: -0.268 local terms energy: -121.417078 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -29.387 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: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -381.524230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.524230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.628315 (E_RNA) where: Base-Base interactions energy: -263.897 where: short stacking energy: -117.471 Base-Backbone interact. energy: -0.698 local terms energy: -117.033491 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -31.537 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: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -353.674310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.674310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.709007 (E_RNA) where: Base-Base interactions energy: -233.248 where: short stacking energy: -108.349 Base-Backbone interact. energy: -1.216 local terms energy: -119.245043 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -335.926091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.926091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.970063 (E_RNA) where: Base-Base interactions energy: -219.107 where: short stacking energy: -113.409 Base-Backbone interact. energy: -0.052 local terms energy: -116.811569 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -27.875 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: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -315.581635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.581635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.581635 (E_RNA) where: Base-Base interactions energy: -207.977 where: short stacking energy: -95.576 Base-Backbone interact. energy: -0.258 local terms energy: -107.346118 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -23.142 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: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -324.123938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.123938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.123938 (E_RNA) where: Base-Base interactions energy: -217.224 where: short stacking energy: -107.947 Base-Backbone interact. energy: -0.244 local terms energy: -106.655499 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -28.584 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: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -313.977939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.977939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.047435 (E_RNA) where: Base-Base interactions energy: -212.941 where: short stacking energy: -100.721 Base-Backbone interact. energy: -0.738 local terms energy: -100.368084 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -25.430 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -229.283605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.283605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.283605 (E_RNA) where: Base-Base interactions energy: -137.296 where: short stacking energy: -77.777 Base-Backbone interact. energy: -1.258 local terms energy: -90.729368 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -15.634 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: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -220.548912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.548912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.774519 (E_RNA) where: Base-Base interactions energy: -129.168 where: short stacking energy: -60.831 Base-Backbone interact. energy: -0.243 local terms energy: -91.364126 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -12.417 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: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -199.927261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.927261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.356196 (E_RNA) where: Base-Base interactions energy: -102.225 where: short stacking energy: -57.792 Base-Backbone interact. energy: 0.069 local terms energy: -98.199359 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -11.124 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: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -384.286601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.286601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.372210 (E_RNA) where: Base-Base interactions energy: -262.204 where: short stacking energy: -117.472 Base-Backbone interact. energy: -0.395 local terms energy: -121.772695 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -29.913 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: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -378.126879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.126879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.181579 (E_RNA) where: Base-Base interactions energy: -255.002 where: short stacking energy: -110.763 Base-Backbone interact. energy: -2.919 local terms energy: -120.260817 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -354.265309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.265309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.265309 (E_RNA) where: Base-Base interactions energy: -232.418 where: short stacking energy: -118.353 Base-Backbone interact. energy: -1.460 local terms energy: -120.387536 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -33.671 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: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -326.814616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.814616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.853050 (E_RNA) where: Base-Base interactions energy: -212.626 where: short stacking energy: -99.798 Base-Backbone interact. energy: 1.242 local terms energy: -115.469495 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -22.118 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: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -323.445471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.445471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.508094 (E_RNA) where: Base-Base interactions energy: -206.788 where: short stacking energy: -105.481 Base-Backbone interact. energy: -0.763 local terms energy: -115.956714 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -29.034 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: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -324.603325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.603325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.606488 (E_RNA) where: Base-Base interactions energy: -213.180 where: short stacking energy: -107.138 Base-Backbone interact. energy: -0.062 local terms energy: -111.364466 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -31.182 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: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -319.312005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.312005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.336021 (E_RNA) where: Base-Base interactions energy: -217.315 where: short stacking energy: -95.113 Base-Backbone interact. energy: -0.230 local terms energy: -101.791566 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -26.767 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: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -225.778779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.778779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.806933 (E_RNA) where: Base-Base interactions energy: -123.003 where: short stacking energy: -66.591 Base-Backbone interact. energy: -0.101 local terms energy: -102.702462 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -22.143 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: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -223.598044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.598044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.767194 (E_RNA) where: Base-Base interactions energy: -129.915 where: short stacking energy: -74.682 Base-Backbone interact. energy: -1.253 local terms energy: -92.599154 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -14.069 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -212.095175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.095175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.384156 (E_RNA) where: Base-Base interactions energy: -126.197 where: short stacking energy: -58.888 Base-Backbone interact. energy: -0.807 local terms energy: -85.379687 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -16.253 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: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -394.200025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.200025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.205962 (E_RNA) where: Base-Base interactions energy: -274.392 where: short stacking energy: -111.472 Base-Backbone interact. energy: -0.758 local terms energy: -119.055934 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -29.156 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: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -388.460495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.460495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.592553 (E_RNA) where: Base-Base interactions energy: -266.833 where: short stacking energy: -128.830 Base-Backbone interact. energy: -1.593 local terms energy: -120.166314 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -34.297 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: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -357.185193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.185193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.185193 (E_RNA) where: Base-Base interactions energy: -232.722 where: short stacking energy: -112.299 Base-Backbone interact. energy: -1.150 local terms energy: -123.313094 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -26.461 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: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -330.603867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.603867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.657107 (E_RNA) where: Base-Base interactions energy: -214.681 where: short stacking energy: -104.516 Base-Backbone interact. energy: -2.158 local terms energy: -113.818367 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -28.708 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: 264 Temperature: 1.100000 Total energy: -321.505280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.505280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.671063 (E_RNA) where: Base-Base interactions energy: -217.043 where: short stacking energy: -97.318 Base-Backbone interact. energy: -1.606 local terms energy: -103.021321 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -23.078 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: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -317.535849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.535849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.541050 (E_RNA) where: Base-Base interactions energy: -213.943 where: short stacking energy: -90.626 Base-Backbone interact. energy: -1.142 local terms energy: -102.456378 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -20.724 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -319.755737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.755737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.005166 (E_RNA) where: Base-Base interactions energy: -213.364 where: short stacking energy: -102.009 Base-Backbone interact. energy: -0.599 local terms energy: -106.042770 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -24.793 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -220.630685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.630685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.676470 (E_RNA) where: Base-Base interactions energy: -132.595 where: short stacking energy: -77.877 Base-Backbone interact. energy: -0.262 local terms energy: -87.819768 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -18.545 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: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -219.301031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.301031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.639856 (E_RNA) where: Base-Base interactions energy: -126.633 where: short stacking energy: -72.608 Base-Backbone interact. energy: -0.422 local terms energy: -92.584193 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -17.073 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: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -202.224127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.224127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.335252 (E_RNA) where: Base-Base interactions energy: -124.960 where: short stacking energy: -65.438 Base-Backbone interact. energy: 1.512 local terms energy: -78.887405 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -12.272 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: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -392.290444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.290444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.312354 (E_RNA) where: Base-Base interactions energy: -271.030 where: short stacking energy: -121.630 Base-Backbone interact. energy: -0.251 local terms energy: -121.031024 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -29.916 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -369.832003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.832003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.909394 (E_RNA) where: Base-Base interactions energy: -253.854 where: short stacking energy: -116.925 Base-Backbone interact. energy: -1.647 local terms energy: -114.409165 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -356.864235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.864235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.896374 (E_RNA) where: Base-Base interactions energy: -240.044 where: short stacking energy: -118.846 Base-Backbone interact. energy: 0.287 local terms energy: -117.138895 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -27.968 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: 265 Temperature: 1.050000 Total energy: -326.964477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.964477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.979373 (E_RNA) where: Base-Base interactions energy: -215.072 where: short stacking energy: -98.674 Base-Backbone interact. energy: -0.313 local terms energy: -111.593824 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -24.167 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: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -328.066476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.066476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.206449 (E_RNA) where: Base-Base interactions energy: -217.184 where: short stacking energy: -107.613 Base-Backbone interact. energy: -0.355 local terms energy: -110.666931 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -321.077134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.077134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.097311 (E_RNA) where: Base-Base interactions energy: -207.510 where: short stacking energy: -95.844 Base-Backbone interact. energy: -0.545 local terms energy: -113.042423 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -19.818 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: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -321.625238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.625238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.652897 (E_RNA) where: Base-Base interactions energy: -219.805 where: short stacking energy: -101.834 Base-Backbone interact. energy: -1.292 local terms energy: -100.556441 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -29.622 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: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -222.226793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.226793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.260172 (E_RNA) where: Base-Base interactions energy: -126.284 where: short stacking energy: -75.598 Base-Backbone interact. energy: -0.578 local terms energy: -95.398656 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -13.489 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: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -230.558745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.558745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.757126 (E_RNA) where: Base-Base interactions energy: -136.416 where: short stacking energy: -92.923 Base-Backbone interact. energy: 2.724 local terms energy: -97.065591 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -20.445 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -199.475008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.475008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.536497 (E_RNA) where: Base-Base interactions energy: -116.415 where: short stacking energy: -63.151 Base-Backbone interact. energy: 0.734 local terms energy: -83.855277 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -17.139 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: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -386.633012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.633012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.714737 (E_RNA) where: Base-Base interactions energy: -262.493 where: short stacking energy: -124.160 Base-Backbone interact. energy: -2.104 local terms energy: -122.117717 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -30.395 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: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -380.572456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.572456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.572456 (E_RNA) where: Base-Base interactions energy: -257.989 where: short stacking energy: -112.399 Base-Backbone interact. energy: -2.216 local terms energy: -120.368360 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -31.403 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: 266 Temperature: 1.000000 Total energy: -342.552737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.552737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.555316 (E_RNA) where: Base-Base interactions energy: -222.712 where: short stacking energy: -110.448 Base-Backbone interact. energy: 0.503 local terms energy: -120.346015 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -341.178464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.178464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.211941 (E_RNA) where: Base-Base interactions energy: -231.124 where: short stacking energy: -105.346 Base-Backbone interact. energy: -0.611 local terms energy: -109.477116 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -24.099 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: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -329.600151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.600151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.787074 (E_RNA) where: Base-Base interactions energy: -218.064 where: short stacking energy: -98.911 Base-Backbone interact. energy: -0.129 local terms energy: -111.594404 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -28.102 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: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -318.318844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.318844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.388550 (E_RNA) where: Base-Base interactions energy: -215.251 where: short stacking energy: -101.015 Base-Backbone interact. energy: 0.396 local terms energy: -103.532727 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -25.453 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -314.623804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.623804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.897534 (E_RNA) where: Base-Base interactions energy: -204.610 where: short stacking energy: -99.549 Base-Backbone interact. energy: -0.998 local terms energy: -109.289237 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -25.032 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: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -214.165987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.165987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.166542 (E_RNA) where: Base-Base interactions energy: -127.129 where: short stacking energy: -71.200 Base-Backbone interact. energy: -1.301 local terms energy: -85.736310 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -13.480 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: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -217.444596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.444596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.619499 (E_RNA) where: Base-Base interactions energy: -133.522 where: short stacking energy: -86.944 Base-Backbone interact. energy: -0.235 local terms energy: -83.862544 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -22.368 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -203.612824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.612824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.961983 (E_RNA) where: Base-Base interactions energy: -118.489 where: short stacking energy: -67.156 Base-Backbone interact. energy: 0.976 local terms energy: -86.449120 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -15.259 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: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -387.722951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.722951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.766975 (E_RNA) where: Base-Base interactions energy: -268.653 where: short stacking energy: -115.447 Base-Backbone interact. energy: -1.474 local terms energy: -117.639778 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -30.216 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: 267 Temperature: 0.950000 Total energy: -397.791698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.791698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.874944 (E_RNA) where: Base-Base interactions energy: -273.722 where: short stacking energy: -125.424 Base-Backbone interact. energy: -0.219 local terms energy: -123.934152 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -32.891 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: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -341.236346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.236346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.637905 (E_RNA) where: Base-Base interactions energy: -223.335 where: short stacking energy: -101.861 Base-Backbone interact. energy: -1.730 local terms energy: -116.572313 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -27.541 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -339.931608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.931608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.065534 (E_RNA) where: Base-Base interactions energy: -229.162 where: short stacking energy: -113.852 Base-Backbone interact. energy: -0.174 local terms energy: -110.729833 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -28.563 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: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -331.714415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.714415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.828480 (E_RNA) where: Base-Base interactions energy: -220.659 where: short stacking energy: -95.081 Base-Backbone interact. energy: -0.863 local terms energy: -110.306383 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -24.561 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: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -323.062629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.062629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.130918 (E_RNA) where: Base-Base interactions energy: -217.499 where: short stacking energy: -97.654 Base-Backbone interact. energy: 1.684 local terms energy: -107.315252 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -26.306 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: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -306.920157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.920157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.931016 (E_RNA) where: Base-Base interactions energy: -213.338 where: short stacking energy: -99.553 Base-Backbone interact. energy: -0.501 local terms energy: -93.092109 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -22.194 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: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -216.494696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.494696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.671148 (E_RNA) where: Base-Base interactions energy: -129.407 where: short stacking energy: -71.507 Base-Backbone interact. energy: -0.629 local terms energy: -86.634861 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -17.597 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -232.035731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.035731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.063457 (E_RNA) where: Base-Base interactions energy: -133.302 where: short stacking energy: -81.731 Base-Backbone interact. energy: -0.548 local terms energy: -98.213892 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -19.964 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: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -196.526103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.526103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.230519 (E_RNA) where: Base-Base interactions energy: -115.639 where: short stacking energy: -57.791 Base-Backbone interact. energy: 0.250 local terms energy: -81.841096 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -6.556 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: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -384.870387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.870387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.951199 (E_RNA) where: Base-Base interactions energy: -259.579 where: short stacking energy: -122.458 Base-Backbone interact. energy: 1.558 local terms energy: -126.929364 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -31.875 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: 268 Temperature: 0.950000 Total energy: -387.871420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.871420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.949858 (E_RNA) where: Base-Base interactions energy: -269.235 where: short stacking energy: -116.613 Base-Backbone interact. energy: -0.711 local terms energy: -118.003656 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -30.804 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -346.499770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.499770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.879454 (E_RNA) where: Base-Base interactions energy: -233.620 where: short stacking energy: -94.870 Base-Backbone interact. energy: -1.393 local terms energy: -111.866481 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -23.954 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: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -328.504637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.504637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.806668 (E_RNA) where: Base-Base interactions energy: -214.836 where: short stacking energy: -102.427 Base-Backbone interact. energy: -0.141 local terms energy: -113.830335 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -23.595 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -338.426544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.426544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.468262 (E_RNA) where: Base-Base interactions energy: -231.091 where: short stacking energy: -103.325 Base-Backbone interact. energy: -0.617 local terms energy: -106.759804 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -22.092 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: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -322.944890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.944890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.064357 (E_RNA) where: Base-Base interactions energy: -208.168 where: short stacking energy: -101.163 Base-Backbone interact. energy: -0.294 local terms energy: -114.603182 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -304.406726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.406726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.577048 (E_RNA) where: Base-Base interactions energy: -201.779 where: short stacking energy: -90.650 Base-Backbone interact. energy: -0.216 local terms energy: -102.581748 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -18.895 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: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -232.947289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.947289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.082169 (E_RNA) where: Base-Base interactions energy: -132.108 where: short stacking energy: -70.391 Base-Backbone interact. energy: -0.219 local terms energy: -100.754603 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -22.225 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: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -218.098808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.098808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.373078 (E_RNA) where: Base-Base interactions energy: -140.195 where: short stacking energy: -70.770 Base-Backbone interact. energy: -0.319 local terms energy: -77.859096 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -8.528 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: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -215.655043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.655043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.878958 (E_RNA) where: Base-Base interactions energy: -140.080 where: short stacking energy: -80.442 Base-Backbone interact. energy: -0.683 local terms energy: -75.115530 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -10.757 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -14.176 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: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -387.392707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.392707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.460027 (E_RNA) where: Base-Base interactions energy: -263.703 where: short stacking energy: -120.179 Base-Backbone interact. energy: -1.326 local terms energy: -122.431507 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -31.857 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -376.677569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.677569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.868050 (E_RNA) where: Base-Base interactions energy: -259.590 where: short stacking energy: -106.337 Base-Backbone interact. energy: -0.546 local terms energy: -116.732044 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -30.997 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: 269 Temperature: 1.000000 Total energy: -363.092785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.092785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.136945 (E_RNA) where: Base-Base interactions energy: -245.084 where: short stacking energy: -122.259 Base-Backbone interact. energy: -0.515 local terms energy: -117.537588 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -29.993 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: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -341.270919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.270919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.423307 (E_RNA) where: Base-Base interactions energy: -223.463 where: short stacking energy: -114.813 Base-Backbone interact. energy: -0.663 local terms energy: -117.298018 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -29.836 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: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -331.808575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.808575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.849559 (E_RNA) where: Base-Base interactions energy: -212.488 where: short stacking energy: -103.209 Base-Backbone interact. energy: -0.173 local terms energy: -119.188127 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -31.469 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: 269 Temperature: 1.150000 Total energy: -309.212736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.212736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.240267 (E_RNA) where: Base-Base interactions energy: -200.278 where: short stacking energy: -84.341 Base-Backbone interact. energy: 0.025 local terms energy: -108.987394 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -25.122 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: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -308.944073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.944073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.009585 (E_RNA) where: Base-Base interactions energy: -201.574 where: short stacking energy: -98.873 Base-Backbone interact. energy: -1.360 local terms energy: -106.075443 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -26.777 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -218.681113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.681113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.996069 (E_RNA) where: Base-Base interactions energy: -149.600 where: short stacking energy: -65.477 Base-Backbone interact. energy: 0.567 local terms energy: -69.963571 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -5.972 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -242.016918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.016918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.100965 (E_RNA) where: Base-Base interactions energy: -141.959 where: short stacking energy: -82.704 Base-Backbone interact. energy: -0.048 local terms energy: -100.093640 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -19.555 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: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -210.311835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.311835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.469700 (E_RNA) where: Base-Base interactions energy: -133.023 where: short stacking energy: -57.942 Base-Backbone interact. energy: -0.202 local terms energy: -77.244167 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -9.683 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -391.338363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.338363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.385355 (E_RNA) where: Base-Base interactions energy: -262.885 where: short stacking energy: -122.274 Base-Backbone interact. energy: -0.864 local terms energy: -127.636835 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -32.957 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: 270 Temperature: 0.950000 Total energy: -362.534084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.534084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.671000 (E_RNA) where: Base-Base interactions energy: -247.473 where: short stacking energy: -117.438 Base-Backbone interact. energy: -0.082 local terms energy: -115.115227 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -32.620 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: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -351.232133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.232133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.482471 (E_RNA) where: Base-Base interactions energy: -237.110 where: short stacking energy: -122.327 Base-Backbone interact. energy: 0.175 local terms energy: -114.547756 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -27.595 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -333.876176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.876176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.883712 (E_RNA) where: Base-Base interactions energy: -222.857 where: short stacking energy: -105.582 Base-Backbone interact. energy: 0.676 local terms energy: -111.702927 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -28.315 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: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -331.740403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.740403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.752527 (E_RNA) where: Base-Base interactions energy: -223.085 where: short stacking energy: -103.612 Base-Backbone interact. energy: -1.666 local terms energy: -107.001667 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -24.175 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: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -337.405176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.405176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.643683 (E_RNA) where: Base-Base interactions energy: -220.511 where: short stacking energy: -115.857 Base-Backbone interact. energy: -0.208 local terms energy: -116.924881 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -31.905 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -311.871958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.871958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.950532 (E_RNA) where: Base-Base interactions energy: -209.279 where: short stacking energy: -108.049 Base-Backbone interact. energy: -0.502 local terms energy: -102.169535 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -24.718 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: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -231.656149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.656149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.769768 (E_RNA) where: Base-Base interactions energy: -142.498 where: short stacking energy: -80.230 Base-Backbone interact. energy: -0.555 local terms energy: -88.716156 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -15.857 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: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -198.057745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.057745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.292490 (E_RNA) where: Base-Base interactions energy: -118.643 where: short stacking energy: -59.475 Base-Backbone interact. energy: -0.432 local terms energy: -79.217496 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: -12.487 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -212.963204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.963204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.048146 (E_RNA) where: Base-Base interactions energy: -119.747 where: short stacking energy: -66.936 Base-Backbone interact. energy: -1.054 local terms energy: -92.246662 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -11.608 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -384.608940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.608940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.787277 (E_RNA) where: Base-Base interactions energy: -250.221 where: short stacking energy: -123.678 Base-Backbone interact. energy: -0.487 local terms energy: -134.078931 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -34.210 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: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -382.270695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.270695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.309644 (E_RNA) where: Base-Base interactions energy: -260.167 where: short stacking energy: -112.202 Base-Backbone interact. energy: -1.543 local terms energy: -120.599212 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -33.679 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: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -358.374987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.374987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.478319 (E_RNA) where: Base-Base interactions energy: -244.012 where: short stacking energy: -119.369 Base-Backbone interact. energy: -0.688 local terms energy: -113.778097 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -28.507 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: 271 Temperature: 1.050000 Total energy: -339.225397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.225397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.233111 (E_RNA) where: Base-Base interactions energy: -221.669 where: short stacking energy: -106.760 Base-Backbone interact. energy: -0.146 local terms energy: -117.417928 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -27.666 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: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -329.410412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.410412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.480665 (E_RNA) where: Base-Base interactions energy: -211.181 where: short stacking energy: -109.077 Base-Backbone interact. energy: -0.751 local terms energy: -117.548048 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -26.148 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -316.637741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.637741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.761516 (E_RNA) where: Base-Base interactions energy: -206.220 where: short stacking energy: -92.784 Base-Backbone interact. energy: -0.799 local terms energy: -109.742491 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -304.121810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.121810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.261141 (E_RNA) where: Base-Base interactions energy: -193.116 where: short stacking energy: -89.303 Base-Backbone interact. energy: -0.449 local terms energy: -110.696263 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -25.346 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: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -207.208862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.208862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.253319 (E_RNA) where: Base-Base interactions energy: -115.769 where: short stacking energy: -66.132 Base-Backbone interact. energy: -0.309 local terms energy: -91.176000 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -18.273 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -220.884333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.884333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.138517 (E_RNA) where: Base-Base interactions energy: -130.097 where: short stacking energy: -71.500 Base-Backbone interact. energy: -0.970 local terms energy: -90.071635 where: bonds (distance) C4'-P energy: -10.290 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -16.465 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: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -213.278014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.278014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.341254 (E_RNA) where: Base-Base interactions energy: -132.695 where: short stacking energy: -78.394 Base-Backbone interact. energy: -0.266 local terms energy: -80.380934 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -15.975 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: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -391.625145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.625145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.629286 (E_RNA) where: Base-Base interactions energy: -259.395 where: short stacking energy: -121.368 Base-Backbone interact. energy: -0.702 local terms energy: -131.532210 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -34.248 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: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -382.638957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.638957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.888978 (E_RNA) where: Base-Base interactions energy: -264.463 where: short stacking energy: -117.281 Base-Backbone interact. energy: -1.163 local terms energy: -117.263472 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -31.056 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -338.286270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.286270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.286270 (E_RNA) where: Base-Base interactions energy: -225.905 where: short stacking energy: -103.396 Base-Backbone interact. energy: -0.880 local terms energy: -111.501304 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -29.697 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: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -334.618450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.618450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.618450 (E_RNA) where: Base-Base interactions energy: -215.833 where: short stacking energy: -106.683 Base-Backbone interact. energy: -0.158 local terms energy: -118.628196 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -28.332 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: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -331.420557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.420557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.449343 (E_RNA) where: Base-Base interactions energy: -222.634 where: short stacking energy: -95.455 Base-Backbone interact. energy: -0.967 local terms energy: -107.848239 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -18.662 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: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -323.436586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.436586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.478041 (E_RNA) where: Base-Base interactions energy: -211.097 where: short stacking energy: -99.805 Base-Backbone interact. energy: -0.034 local terms energy: -112.346471 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -29.947 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: 272 Temperature: 1.200000 Total energy: -320.993172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.993172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.011809 (E_RNA) where: Base-Base interactions energy: -217.254 where: short stacking energy: -90.015 Base-Backbone interact. energy: -0.150 local terms energy: -103.607646 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -19.369 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: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -227.081822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.081822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.193935 (E_RNA) where: Base-Base interactions energy: -128.474 where: short stacking energy: -74.773 Base-Backbone interact. energy: -1.041 local terms energy: -97.678136 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -15.187 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: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -220.776207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.776207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.807357 (E_RNA) where: Base-Base interactions energy: -120.594 where: short stacking energy: -70.652 Base-Backbone interact. energy: -0.257 local terms energy: -99.956312 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -18.332 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: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -196.842017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.842017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.026995 (E_RNA) where: Base-Base interactions energy: -112.801 where: short stacking energy: -61.911 Base-Backbone interact. energy: -0.097 local terms energy: -84.128971 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -13.340 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -12.313 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: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -385.314631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.314631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.589449 (E_RNA) where: Base-Base interactions energy: -258.886 where: short stacking energy: -118.189 Base-Backbone interact. energy: -1.743 local terms energy: -124.960462 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -34.124 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: 273 Temperature: 0.950000 Total energy: -393.680118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.680118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.764127 (E_RNA) where: Base-Base interactions energy: -266.823 where: short stacking energy: -122.261 Base-Backbone interact. energy: -1.231 local terms energy: -125.710334 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -37.399 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: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -346.609592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.609592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.609592 (E_RNA) where: Base-Base interactions energy: -231.795 where: short stacking energy: -108.764 Base-Backbone interact. energy: 2.656 local terms energy: -117.470307 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -28.145 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: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -343.499800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.499800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.738203 (E_RNA) where: Base-Base interactions energy: -219.988 where: short stacking energy: -110.806 Base-Backbone interact. energy: -1.579 local terms energy: -122.171452 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -31.760 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: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -334.993091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.993091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.016834 (E_RNA) where: Base-Base interactions energy: -222.233 where: short stacking energy: -110.166 Base-Backbone interact. energy: -0.123 local terms energy: -112.661583 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -327.736902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.736902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.804602 (E_RNA) where: Base-Base interactions energy: -209.649 where: short stacking energy: -99.925 Base-Backbone interact. energy: -0.665 local terms energy: -117.489953 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -26.994 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: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -319.650299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.650299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.746832 (E_RNA) where: Base-Base interactions energy: -210.577 where: short stacking energy: -100.674 Base-Backbone interact. energy: -0.769 local terms energy: -108.400910 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -24.396 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: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -216.904417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.904417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.011327 (E_RNA) where: Base-Base interactions energy: -124.013 where: short stacking energy: -72.304 Base-Backbone interact. energy: -1.409 local terms energy: -91.589573 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -18.127 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: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -238.979455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.979455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.031384 (E_RNA) where: Base-Base interactions energy: -146.771 where: short stacking energy: -79.555 Base-Backbone interact. energy: -0.204 local terms energy: -92.056624 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -17.780 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: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -202.713640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.713640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.816129 (E_RNA) where: Base-Base interactions energy: -123.946 where: short stacking energy: -70.473 Base-Backbone interact. energy: -0.146 local terms energy: -78.724389 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -11.972 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -15.451 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: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -395.986479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.986479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.990253 (E_RNA) where: Base-Base interactions energy: -276.499 where: short stacking energy: -124.405 Base-Backbone interact. energy: -1.259 local terms energy: -118.232941 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -28.454 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: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -383.559756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.559756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.622626 (E_RNA) where: Base-Base interactions energy: -262.021 where: short stacking energy: -122.686 Base-Backbone interact. energy: -0.736 local terms energy: -120.865804 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -30.476 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: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -354.893479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.893479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.928198 (E_RNA) where: Base-Base interactions energy: -233.495 where: short stacking energy: -115.747 Base-Backbone interact. energy: -0.531 local terms energy: -120.902109 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -25.571 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: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -324.902310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.902310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.911424 (E_RNA) where: Base-Base interactions energy: -213.169 where: short stacking energy: -102.153 Base-Backbone interact. energy: -0.030 local terms energy: -111.712765 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -29.296 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: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -327.762286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.762286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.771337 (E_RNA) where: Base-Base interactions energy: -217.411 where: short stacking energy: -99.137 Base-Backbone interact. energy: 2.253 local terms energy: -112.613117 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -30.235 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: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -330.929045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.929045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.949966 (E_RNA) where: Base-Base interactions energy: -211.290 where: short stacking energy: -102.785 Base-Backbone interact. energy: 0.900 local terms energy: -120.559982 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -30.259 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: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -302.666010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.666010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.436024 (E_RNA) where: Base-Base interactions energy: -199.729 where: short stacking energy: -92.188 Base-Backbone interact. energy: -0.182 local terms energy: -103.525123 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -23.796 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -223.152246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.152246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.295813 (E_RNA) where: Base-Base interactions energy: -131.699 where: short stacking energy: -71.303 Base-Backbone interact. energy: -1.093 local terms energy: -90.503419 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -12.364 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -214.724992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.724992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.780114 (E_RNA) where: Base-Base interactions energy: -130.108 where: short stacking energy: -76.171 Base-Backbone interact. energy: 0.249 local terms energy: -84.920260 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -17.775 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: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -216.365478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.365478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.388447 (E_RNA) where: Base-Base interactions energy: -131.301 where: short stacking energy: -62.973 Base-Backbone interact. energy: -0.285 local terms energy: -84.802838 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -10.132 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: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -394.442574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.442574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.563026 (E_RNA) where: Base-Base interactions energy: -263.318 where: short stacking energy: -123.043 Base-Backbone interact. energy: -2.425 local terms energy: -128.820010 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -380.545428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.545428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.685696 (E_RNA) where: Base-Base interactions energy: -267.984 where: short stacking energy: -124.587 Base-Backbone interact. energy: 0.380 local terms energy: -113.081080 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -31.483 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -353.975544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.975544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.069062 (E_RNA) where: Base-Base interactions energy: -227.710 where: short stacking energy: -105.712 Base-Backbone interact. energy: 0.621 local terms energy: -126.980437 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -31.499 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: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -327.760736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.760736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.978885 (E_RNA) where: Base-Base interactions energy: -207.401 where: short stacking energy: -105.474 Base-Backbone interact. energy: -0.465 local terms energy: -120.113555 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -27.802 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -325.135399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.135399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.272143 (E_RNA) where: Base-Base interactions energy: -210.479 where: short stacking energy: -99.056 Base-Backbone interact. energy: -1.155 local terms energy: -113.638220 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -27.228 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: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -308.186594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.186594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.186594 (E_RNA) where: Base-Base interactions energy: -202.446 where: short stacking energy: -95.397 Base-Backbone interact. energy: -0.473 local terms energy: -105.267452 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -22.578 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: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -302.227028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.227028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.281131 (E_RNA) where: Base-Base interactions energy: -199.706 where: short stacking energy: -88.870 Base-Backbone interact. energy: -0.345 local terms energy: -102.230297 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -16.167 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: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -239.905520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.905520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.944304 (E_RNA) where: Base-Base interactions energy: -141.051 where: short stacking energy: -80.124 Base-Backbone interact. energy: -1.234 local terms energy: -97.659228 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -14.006 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: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -201.921933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.921933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.159024 (E_RNA) where: Base-Base interactions energy: -114.551 where: short stacking energy: -62.470 Base-Backbone interact. energy: -0.164 local terms energy: -87.443778 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -7.019 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: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -194.710778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.710778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.242755 (E_RNA) where: Base-Base interactions energy: -120.361 where: short stacking energy: -64.645 Base-Backbone interact. energy: -0.293 local terms energy: -74.587874 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -3.878 tors. eta vs tors. theta energy: -8.823 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: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -394.692906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.692906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.794067 (E_RNA) where: Base-Base interactions energy: -262.658 where: short stacking energy: -123.511 Base-Backbone interact. energy: -1.433 local terms energy: -130.703156 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -34.677 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: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -371.265185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.265185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.329865 (E_RNA) where: Base-Base interactions energy: -254.624 where: short stacking energy: -117.683 Base-Backbone interact. energy: -0.533 local terms energy: -116.173163 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -32.035 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -344.632116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.632116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.635131 (E_RNA) where: Base-Base interactions energy: -233.174 where: short stacking energy: -100.145 Base-Backbone interact. energy: -0.270 local terms energy: -111.191023 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -26.840 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -332.332318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.332318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.367987 (E_RNA) where: Base-Base interactions energy: -214.993 where: short stacking energy: -95.413 Base-Backbone interact. energy: -0.108 local terms energy: -117.266507 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -26.324 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: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -325.628492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.628492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.685795 (E_RNA) where: Base-Base interactions energy: -221.962 where: short stacking energy: -95.690 Base-Backbone interact. energy: -0.591 local terms energy: -103.132654 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -23.564 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: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -328.841234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.841234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.212464 (E_RNA) where: Base-Base interactions energy: -214.603 where: short stacking energy: -112.896 Base-Backbone interact. energy: -0.209 local terms energy: -114.401286 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -32.494 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: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -309.856253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.856253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.087369 (E_RNA) where: Base-Base interactions energy: -188.191 where: short stacking energy: -90.106 Base-Backbone interact. energy: -0.283 local terms energy: -121.613422 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -28.569 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -239.731427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.731427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.833807 (E_RNA) where: Base-Base interactions energy: -136.461 where: short stacking energy: -75.829 Base-Backbone interact. energy: 0.120 local terms energy: -103.492756 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -17.555 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: 276 Temperature: 1.300000 Total energy: -198.812379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.812379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.269407 (E_RNA) where: Base-Base interactions energy: -107.849 where: short stacking energy: -63.565 Base-Backbone interact. energy: 0.120 local terms energy: -91.540108 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -9.670 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: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -199.780427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.780427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.780427 (E_RNA) where: Base-Base interactions energy: -117.533 where: short stacking energy: -64.363 Base-Backbone interact. energy: 0.162 local terms energy: -82.408893 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -14.901 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: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -384.322085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.322085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.340051 (E_RNA) where: Base-Base interactions energy: -259.963 where: short stacking energy: -121.325 Base-Backbone interact. energy: -0.577 local terms energy: -123.800158 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -31.140 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: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -380.723202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.723202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.733082 (E_RNA) where: Base-Base interactions energy: -255.748 where: short stacking energy: -122.083 Base-Backbone interact. energy: -1.254 local terms energy: -123.731482 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -31.168 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: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -348.481730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.481730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.569250 (E_RNA) where: Base-Base interactions energy: -224.461 where: short stacking energy: -117.394 Base-Backbone interact. energy: -1.160 local terms energy: -122.947508 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -32.798 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: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -327.878650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.878650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.961804 (E_RNA) where: Base-Base interactions energy: -218.014 where: short stacking energy: -108.366 Base-Backbone interact. energy: -0.165 local terms energy: -109.783310 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -30.275 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -321.756384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.756384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.991401 (E_RNA) where: Base-Base interactions energy: -214.302 where: short stacking energy: -120.449 Base-Backbone interact. energy: -0.007 local terms energy: -107.682424 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -27.494 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: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -339.676839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.676839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.794643 (E_RNA) where: Base-Base interactions energy: -224.679 where: short stacking energy: -113.226 Base-Backbone interact. energy: -0.280 local terms energy: -114.836477 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -31.816 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: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -297.374163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.374163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.385727 (E_RNA) where: Base-Base interactions energy: -191.335 where: short stacking energy: -85.467 Base-Backbone interact. energy: 1.320 local terms energy: -107.371113 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -17.803 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: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -238.457168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.457168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.857142 (E_RNA) where: Base-Base interactions energy: -153.196 where: short stacking energy: -92.775 Base-Backbone interact. energy: -0.759 local terms energy: -84.902439 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -25.022 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: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -206.633043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.633043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.810691 (E_RNA) where: Base-Base interactions energy: -120.844 where: short stacking energy: -67.650 Base-Backbone interact. energy: -0.102 local terms energy: -85.865012 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -19.657 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -187.893801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.893801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.895311 (E_RNA) where: Base-Base interactions energy: -114.802 where: short stacking energy: -60.931 Base-Backbone interact. energy: 5.617 local terms energy: -78.709693 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -10.640 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -384.119882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.119882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.119882 (E_RNA) where: Base-Base interactions energy: -261.042 where: short stacking energy: -115.673 Base-Backbone interact. energy: -1.772 local terms energy: -121.305691 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -31.019 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: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -387.793401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.793401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.911186 (E_RNA) where: Base-Base interactions energy: -262.529 where: short stacking energy: -127.903 Base-Backbone interact. energy: -0.712 local terms energy: -124.670369 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -32.749 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: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -356.055695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.055695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.110439 (E_RNA) where: Base-Base interactions energy: -234.480 where: short stacking energy: -115.979 Base-Backbone interact. energy: -2.381 local terms energy: -119.248868 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -29.439 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: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -327.542490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.542490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.703539 (E_RNA) where: Base-Base interactions energy: -210.109 where: short stacking energy: -105.519 Base-Backbone interact. energy: -0.259 local terms energy: -117.335984 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -336.651322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.651322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.750642 (E_RNA) where: Base-Base interactions energy: -223.281 where: short stacking energy: -114.131 Base-Backbone interact. energy: -0.008 local terms energy: -113.461782 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -27.283 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: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -300.617281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.617281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.777989 (E_RNA) where: Base-Base interactions energy: -188.693 where: short stacking energy: -98.402 Base-Backbone interact. energy: -0.716 local terms energy: -111.369188 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -24.086 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: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -295.516168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.516168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.757349 (E_RNA) where: Base-Base interactions energy: -192.361 where: short stacking energy: -91.643 Base-Backbone interact. energy: -0.270 local terms energy: -103.126975 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -226.005057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.005057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.066194 (E_RNA) where: Base-Base interactions energy: -127.812 where: short stacking energy: -69.602 Base-Backbone interact. energy: -0.142 local terms energy: -98.112118 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -15.451 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: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -216.283004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.283004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.442081 (E_RNA) where: Base-Base interactions energy: -124.673 where: short stacking energy: -72.969 Base-Backbone interact. energy: 0.039 local terms energy: -91.808750 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -197.824643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.824643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.840939 (E_RNA) where: Base-Base interactions energy: -108.410 where: short stacking energy: -58.956 Base-Backbone interact. energy: -0.074 local terms energy: -89.357199 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -15.942 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: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -386.740873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.740873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.760290 (E_RNA) where: Base-Base interactions energy: -263.554 where: short stacking energy: -120.330 Base-Backbone interact. energy: -0.264 local terms energy: -122.941799 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -33.452 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: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -396.442927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.442927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.571054 (E_RNA) where: Base-Base interactions energy: -264.459 where: short stacking energy: -124.029 Base-Backbone interact. energy: -1.864 local terms energy: -130.247755 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -33.814 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: 279 Temperature: 1.000000 Total energy: -348.913726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.913726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.998265 (E_RNA) where: Base-Base interactions energy: -233.740 where: short stacking energy: -121.091 Base-Backbone interact. energy: -0.122 local terms energy: -115.136956 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -27.919 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: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -343.062168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.062168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.078812 (E_RNA) where: Base-Base interactions energy: -225.071 where: short stacking energy: -110.121 Base-Backbone interact. energy: -0.722 local terms energy: -117.285829 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -26.689 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: 279 Temperature: 1.100000 Total energy: -336.454242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.454242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.695047 (E_RNA) where: Base-Base interactions energy: -218.704 where: short stacking energy: -111.595 Base-Backbone interact. energy: -1.038 local terms energy: -116.952660 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -29.978 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -331.586734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.586734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.653586 (E_RNA) where: Base-Base interactions energy: -216.337 where: short stacking energy: -101.029 Base-Backbone interact. energy: 2.633 local terms energy: -117.949950 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -24.133 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: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -306.382515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.382515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.382515 (E_RNA) where: Base-Base interactions energy: -203.007 where: short stacking energy: -94.095 Base-Backbone interact. energy: -0.198 local terms energy: -103.177682 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -22.357 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: 279 Temperature: 1.250000 Total energy: -231.790262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.790262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.166373 (E_RNA) where: Base-Base interactions energy: -135.561 where: short stacking energy: -84.744 Base-Backbone interact. energy: -1.742 local terms energy: -94.864131 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -19.817 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: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -227.976510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.976510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.197317 (E_RNA) where: Base-Base interactions energy: -140.175 where: short stacking energy: -81.187 Base-Backbone interact. energy: -0.804 local terms energy: -87.217641 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -11.260 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: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -209.749429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.749429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.915851 (E_RNA) where: Base-Base interactions energy: -137.414 where: short stacking energy: -71.421 Base-Backbone interact. energy: 1.029 local terms energy: -73.530341 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -12.998 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: 280 Temperature: 0.900000 Total energy: -392.353124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.353124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.371922 (E_RNA) where: Base-Base interactions energy: -260.784 where: short stacking energy: -120.357 Base-Backbone interact. energy: -1.932 local terms energy: -129.655900 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -30.199 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: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -380.389924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.389924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.600858 (E_RNA) where: Base-Base interactions energy: -269.317 where: short stacking energy: -124.582 Base-Backbone interact. energy: 0.182 local terms energy: -111.466423 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -29.252 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: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -355.380916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.380916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.403223 (E_RNA) where: Base-Base interactions energy: -228.355 where: short stacking energy: -118.603 Base-Backbone interact. energy: -0.302 local terms energy: -126.745583 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -31.170 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -347.461349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.461349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.542053 (E_RNA) where: Base-Base interactions energy: -228.098 where: short stacking energy: -112.058 Base-Backbone interact. energy: -2.260 local terms energy: -117.183710 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -30.555 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: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -327.425519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.425519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.536776 (E_RNA) where: Base-Base interactions energy: -210.474 where: short stacking energy: -106.578 Base-Backbone interact. energy: -0.737 local terms energy: -116.325545 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -25.004 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -310.969678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.969678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.054498 (E_RNA) where: Base-Base interactions energy: -210.788 where: short stacking energy: -101.462 Base-Backbone interact. energy: -0.134 local terms energy: -100.133264 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -24.187 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: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -311.069858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.069858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.159469 (E_RNA) where: Base-Base interactions energy: -205.480 where: short stacking energy: -97.666 Base-Backbone interact. energy: -0.146 local terms energy: -105.533239 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -24.527 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: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -223.883586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.883586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.052817 (E_RNA) where: Base-Base interactions energy: -138.401 where: short stacking energy: -70.861 Base-Backbone interact. energy: -1.548 local terms energy: -84.104566 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -18.833 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: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -214.132671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.132671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.221536 (E_RNA) where: Base-Base interactions energy: -128.291 where: short stacking energy: -68.712 Base-Backbone interact. energy: -0.406 local terms energy: -85.524344 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -17.838 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -197.791316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.791316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.813102 (E_RNA) where: Base-Base interactions energy: -111.945 where: short stacking energy: -66.165 Base-Backbone interact. energy: -1.659 local terms energy: -84.209033 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -13.238 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: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -388.019861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.019861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.045326 (E_RNA) where: Base-Base interactions energy: -260.649 where: short stacking energy: -122.609 Base-Backbone interact. energy: -2.017 local terms energy: -125.380214 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -32.530 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: 281 Temperature: 0.950000 Total energy: -374.071927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.071927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.108913 (E_RNA) where: Base-Base interactions energy: -254.912 where: short stacking energy: -123.934 Base-Backbone interact. energy: 1.525 local terms energy: -120.722028 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -30.354 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -358.528545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.528545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.814338 (E_RNA) where: Base-Base interactions energy: -233.986 where: short stacking energy: -120.329 Base-Backbone interact. energy: -0.317 local terms energy: -124.511331 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -32.543 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: 281 Temperature: 1.050000 Total energy: -331.541636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.541636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.667774 (E_RNA) where: Base-Base interactions energy: -215.663 where: short stacking energy: -96.024 Base-Backbone interact. energy: -0.392 local terms energy: -115.612912 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -29.217 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: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -319.092987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.092987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.116012 (E_RNA) where: Base-Base interactions energy: -212.830 where: short stacking energy: -94.793 Base-Backbone interact. energy: -0.307 local terms energy: -105.979235 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -26.167 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: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -320.825694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.825694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.924599 (E_RNA) where: Base-Base interactions energy: -221.811 where: short stacking energy: -104.165 Base-Backbone interact. energy: -0.003 local terms energy: -99.110653 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -27.313 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -310.332274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.332274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.349860 (E_RNA) where: Base-Base interactions energy: -208.853 where: short stacking energy: -104.651 Base-Backbone interact. energy: -0.450 local terms energy: -101.047298 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -25.209 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: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -209.989196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.989196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.129194 (E_RNA) where: Base-Base interactions energy: -117.450 where: short stacking energy: -61.841 Base-Backbone interact. energy: -0.384 local terms energy: -92.295067 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -12.468 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: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -221.032966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.032966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.166648 (E_RNA) where: Base-Base interactions energy: -123.990 where: short stacking energy: -68.394 Base-Backbone interact. energy: -0.207 local terms energy: -96.969563 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -22.243 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: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -206.697964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.697964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.773096 (E_RNA) where: Base-Base interactions energy: -115.445 where: short stacking energy: -62.783 Base-Backbone interact. energy: -0.401 local terms energy: -90.926788 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -13.834 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: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -377.593230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.593230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.597545 (E_RNA) where: Base-Base interactions energy: -256.480 where: short stacking energy: -112.774 Base-Backbone interact. energy: 1.292 local terms energy: -122.408919 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -29.610 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: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -360.686279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.686279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.705627 (E_RNA) where: Base-Base interactions energy: -242.421 where: short stacking energy: -122.766 Base-Backbone interact. energy: 0.119 local terms energy: -118.404092 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -29.692 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: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -357.140283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.140283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.179452 (E_RNA) where: Base-Base interactions energy: -228.478 where: short stacking energy: -117.594 Base-Backbone interact. energy: -0.323 local terms energy: -128.378177 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -31.735 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: 282 Temperature: 1.050000 Total energy: -350.496116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.496116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.552556 (E_RNA) where: Base-Base interactions energy: -244.884 where: short stacking energy: -103.238 Base-Backbone interact. energy: -1.535 local terms energy: -104.133488 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -25.862 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: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -327.365020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.365020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.508215 (E_RNA) where: Base-Base interactions energy: -210.764 where: short stacking energy: -96.256 Base-Backbone interact. energy: -2.952 local terms energy: -113.791409 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -24.705 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: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -320.392066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.392066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.420526 (E_RNA) where: Base-Base interactions energy: -209.197 where: short stacking energy: -100.956 Base-Backbone interact. energy: -0.011 local terms energy: -111.212585 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -25.121 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: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -288.652987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.652987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.705691 (E_RNA) where: Base-Base interactions energy: -194.517 where: short stacking energy: -93.099 Base-Backbone interact. energy: -1.001 local terms energy: -93.187883 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -6.629 tors. eta vs tors. theta energy: -22.830 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: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -236.140908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.140908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.650771 (E_RNA) where: Base-Base interactions energy: -138.031 where: short stacking energy: -86.106 Base-Backbone interact. energy: -0.336 local terms energy: -98.283637 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -16.457 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -195.090808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.090808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.322436 (E_RNA) where: Base-Base interactions energy: -114.966 where: short stacking energy: -67.284 Base-Backbone interact. energy: -0.555 local terms energy: -79.801462 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -10.837 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: 282 Temperature: 1.350000 Total energy: -210.720678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.720678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.859470 (E_RNA) where: Base-Base interactions energy: -119.226 where: short stacking energy: -59.088 Base-Backbone interact. energy: -0.542 local terms energy: -91.092019 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -14.780 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: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -389.762001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.762001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.784919 (E_RNA) where: Base-Base interactions energy: -271.932 where: short stacking energy: -115.438 Base-Backbone interact. energy: 0.201 local terms energy: -118.053863 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -27.550 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: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -379.668409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.668409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.726882 (E_RNA) where: Base-Base interactions energy: -253.287 where: short stacking energy: -119.581 Base-Backbone interact. energy: -0.140 local terms energy: -126.299422 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -31.366 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: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -349.806161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.806161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.910682 (E_RNA) where: Base-Base interactions energy: -234.533 where: short stacking energy: -117.706 Base-Backbone interact. energy: -1.450 local terms energy: -113.928170 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -31.059 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: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -329.712192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.712192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.757276 (E_RNA) where: Base-Base interactions energy: -218.807 where: short stacking energy: -112.530 Base-Backbone interact. energy: -0.043 local terms energy: -110.907295 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -27.750 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: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -336.004383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.004383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.094604 (E_RNA) where: Base-Base interactions energy: -219.964 where: short stacking energy: -105.798 Base-Backbone interact. energy: -0.344 local terms energy: -115.786470 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -27.436 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: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -310.416264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.416264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.510937 (E_RNA) where: Base-Base interactions energy: -208.240 where: short stacking energy: -95.481 Base-Backbone interact. energy: -0.056 local terms energy: -102.215590 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -22.617 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: 283 Temperature: 1.200000 Total energy: -308.303000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.303000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.754101 (E_RNA) where: Base-Base interactions energy: -209.964 where: short stacking energy: -96.135 Base-Backbone interact. energy: -1.333 local terms energy: -97.457086 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -23.139 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -237.632339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.632339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.778470 (E_RNA) where: Base-Base interactions energy: -143.778 where: short stacking energy: -77.305 Base-Backbone interact. energy: -0.157 local terms energy: -93.843536 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -14.995 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -233.205808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.205808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.205808 (E_RNA) where: Base-Base interactions energy: -130.090 where: short stacking energy: -76.583 Base-Backbone interact. energy: -1.179 local terms energy: -101.937339 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -18.324 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: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -200.354698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.354698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.493487 (E_RNA) where: Base-Base interactions energy: -107.273 where: short stacking energy: -59.358 Base-Backbone interact. energy: -1.232 local terms energy: -91.988413 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -14.143 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -387.382972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.382972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.576306 (E_RNA) where: Base-Base interactions energy: -265.650 where: short stacking energy: -118.468 Base-Backbone interact. energy: -1.050 local terms energy: -120.875948 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -358.865459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.865459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.890266 (E_RNA) where: Base-Base interactions energy: -229.805 where: short stacking energy: -117.653 Base-Backbone interact. energy: -0.485 local terms energy: -128.599904 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -31.060 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: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -349.258783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.258783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.291284 (E_RNA) where: Base-Base interactions energy: -235.675 where: short stacking energy: -104.961 Base-Backbone interact. energy: -0.930 local terms energy: -112.685856 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -25.563 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: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -322.405604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.405604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.416497 (E_RNA) where: Base-Base interactions energy: -211.402 where: short stacking energy: -95.969 Base-Backbone interact. energy: -0.132 local terms energy: -110.883047 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -25.977 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: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -326.525657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.525657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.531902 (E_RNA) where: Base-Base interactions energy: -227.816 where: short stacking energy: -100.691 Base-Backbone interact. energy: -0.089 local terms energy: -98.627388 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -22.693 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -316.091686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.091686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.164119 (E_RNA) where: Base-Base interactions energy: -205.269 where: short stacking energy: -100.664 Base-Backbone interact. energy: -0.336 local terms energy: -110.558841 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -24.977 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: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -312.624745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.624745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.692085 (E_RNA) where: Base-Base interactions energy: -202.427 where: short stacking energy: -94.679 Base-Backbone interact. energy: -1.530 local terms energy: -108.735083 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -22.146 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -219.696474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.696474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.783151 (E_RNA) where: Base-Base interactions energy: -122.515 where: short stacking energy: -69.542 Base-Backbone interact. energy: -0.166 local terms energy: -97.102974 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -13.168 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: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -201.195050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.195050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.227502 (E_RNA) where: Base-Base interactions energy: -116.117 where: short stacking energy: -62.290 Base-Backbone interact. energy: -0.407 local terms energy: -84.704367 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -8.392 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: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -203.580052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.580052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.658205 (E_RNA) where: Base-Base interactions energy: -121.751 where: short stacking energy: -67.766 Base-Backbone interact. energy: -0.408 local terms energy: -81.499534 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -10.944 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: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -397.084290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.084290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.118113 (E_RNA) where: Base-Base interactions energy: -264.372 where: short stacking energy: -122.448 Base-Backbone interact. energy: -0.865 local terms energy: -131.881015 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -366.341377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.341377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.436826 (E_RNA) where: Base-Base interactions energy: -247.425 where: short stacking energy: -123.418 Base-Backbone interact. energy: -0.164 local terms energy: -118.847662 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -30.007 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: 285 Temperature: 1.000000 Total energy: -353.363675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.363675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.513851 (E_RNA) where: Base-Base interactions energy: -231.227 where: short stacking energy: -118.804 Base-Backbone interact. energy: -0.235 local terms energy: -122.052229 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -29.994 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: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -340.914798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.914798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.979262 (E_RNA) where: Base-Base interactions energy: -222.836 where: short stacking energy: -99.206 Base-Backbone interact. energy: -1.758 local terms energy: -116.386153 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -25.804 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: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -330.890448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.890448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.958038 (E_RNA) where: Base-Base interactions energy: -209.792 where: short stacking energy: -106.950 Base-Backbone interact. energy: -0.003 local terms energy: -121.162990 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -27.669 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: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -319.042021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.042021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.305086 (E_RNA) where: Base-Base interactions energy: -214.495 where: short stacking energy: -94.892 Base-Backbone interact. energy: 0.014 local terms energy: -104.823710 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -298.449184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.449184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.550973 (E_RNA) where: Base-Base interactions energy: -189.143 where: short stacking energy: -88.319 Base-Backbone interact. energy: -0.139 local terms energy: -109.269568 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -21.423 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: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -218.950633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.950633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.117271 (E_RNA) where: Base-Base interactions energy: -138.563 where: short stacking energy: -84.664 Base-Backbone interact. energy: -0.425 local terms energy: -80.129232 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -13.302 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -11.217 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: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -222.633420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.633420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.661387 (E_RNA) where: Base-Base interactions energy: -127.438 where: short stacking energy: -63.194 Base-Backbone interact. energy: 1.545 local terms energy: -96.768909 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -10.647 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: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -199.664736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.664736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.664736 (E_RNA) where: Base-Base interactions energy: -117.827 where: short stacking energy: -68.254 Base-Backbone interact. energy: -0.255 local terms energy: -81.583014 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -11.978 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: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -388.139172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.139172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.212087 (E_RNA) where: Base-Base interactions energy: -259.459 where: short stacking energy: -123.729 Base-Backbone interact. energy: -0.479 local terms energy: -128.273427 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -29.588 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: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -363.915106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.915106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.100485 (E_RNA) where: Base-Base interactions energy: -230.669 where: short stacking energy: -118.893 Base-Backbone interact. energy: -0.085 local terms energy: -133.345983 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -32.272 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: 286 Temperature: 1.000000 Total energy: -359.837675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.837675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.889559 (E_RNA) where: Base-Base interactions energy: -231.586 where: short stacking energy: -116.479 Base-Backbone interact. energy: -0.770 local terms energy: -127.533311 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -34.606 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: 286 Temperature: 1.050000 Total energy: -350.456955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.456955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.872942 (E_RNA) where: Base-Base interactions energy: -247.672 where: short stacking energy: -112.043 Base-Backbone interact. energy: -0.653 local terms energy: -102.547082 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -27.802 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: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -329.284723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.284723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.427605 (E_RNA) where: Base-Base interactions energy: -231.497 where: short stacking energy: -104.145 Base-Backbone interact. energy: -0.269 local terms energy: -97.661176 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -26.104 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: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -321.975141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.975141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.986526 (E_RNA) where: Base-Base interactions energy: -220.748 where: short stacking energy: -104.650 Base-Backbone interact. energy: -0.663 local terms energy: -100.575772 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -21.047 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: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -305.065528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.065528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.170994 (E_RNA) where: Base-Base interactions energy: -208.090 where: short stacking energy: -96.273 Base-Backbone interact. energy: -1.035 local terms energy: -96.045891 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -17.592 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -220.632133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.632133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.696774 (E_RNA) where: Base-Base interactions energy: -126.057 where: short stacking energy: -63.901 Base-Backbone interact. energy: -1.496 local terms energy: -93.143319 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -16.372 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: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -205.530235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.530235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.825952 (E_RNA) where: Base-Base interactions energy: -128.568 where: short stacking energy: -79.870 Base-Backbone interact. energy: -0.614 local terms energy: -76.644620 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -11.947 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -12.432 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: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -193.253606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.253606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.619612 (E_RNA) where: Base-Base interactions energy: -110.940 where: short stacking energy: -51.014 Base-Backbone interact. energy: 0.992 local terms energy: -83.671431 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -7.349 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -387.153787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.153787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.181742 (E_RNA) where: Base-Base interactions energy: -267.083 where: short stacking energy: -120.649 Base-Backbone interact. energy: -0.408 local terms energy: -119.690908 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -33.883 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: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -355.595033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.595033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.637624 (E_RNA) where: Base-Base interactions energy: -235.442 where: short stacking energy: -106.263 Base-Backbone interact. energy: -2.363 local terms energy: -117.832616 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -27.337 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: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -350.387138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.387138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.515055 (E_RNA) where: Base-Base interactions energy: -235.140 where: short stacking energy: -117.851 Base-Backbone interact. energy: -0.380 local terms energy: -114.994654 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -32.027 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: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -329.159661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.159661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.339506 (E_RNA) where: Base-Base interactions energy: -213.316 where: short stacking energy: -94.859 Base-Backbone interact. energy: -1.234 local terms energy: -114.789626 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -365.850831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.850831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.043499 (E_RNA) where: Base-Base interactions energy: -244.805 where: short stacking energy: -106.895 Base-Backbone interact. energy: 0.593 local terms energy: -121.831294 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -31.173 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: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -310.992349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.992349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.022606 (E_RNA) where: Base-Base interactions energy: -206.190 where: short stacking energy: -101.977 Base-Backbone interact. energy: -0.244 local terms energy: -104.587971 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -26.335 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: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -302.457077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.457077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.524010 (E_RNA) where: Base-Base interactions energy: -199.336 where: short stacking energy: -93.167 Base-Backbone interact. energy: 2.283 local terms energy: -105.470952 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -16.305 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -222.053881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.053881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.248758 (E_RNA) where: Base-Base interactions energy: -136.985 where: short stacking energy: -77.493 Base-Backbone interact. energy: 1.793 local terms energy: -87.056815 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -11.316 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: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -205.889810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.889810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.942087 (E_RNA) where: Base-Base interactions energy: -121.723 where: short stacking energy: -63.917 Base-Backbone interact. energy: 0.165 local terms energy: -84.384089 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -5.908 tors. eta vs tors. theta energy: -11.265 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: 287 Temperature: 1.350000 Total energy: -203.549697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.549697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.639755 (E_RNA) where: Base-Base interactions energy: -116.455 where: short stacking energy: -67.072 Base-Backbone interact. energy: -0.120 local terms energy: -87.065073 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -8.919 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: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -374.987165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.987165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.990053 (E_RNA) where: Base-Base interactions energy: -248.613 where: short stacking energy: -117.499 Base-Backbone interact. energy: -0.180 local terms energy: -126.197140 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -31.992 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: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -369.968192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.968192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.021706 (E_RNA) where: Base-Base interactions energy: -251.003 where: short stacking energy: -116.447 Base-Backbone interact. energy: 0.116 local terms energy: -119.134890 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -28.941 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: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -353.337022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.337022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.348264 (E_RNA) where: Base-Base interactions energy: -233.507 where: short stacking energy: -123.170 Base-Backbone interact. energy: -0.150 local terms energy: -119.691826 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -34.346 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: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -334.860693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.860693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.894468 (E_RNA) where: Base-Base interactions energy: -221.834 where: short stacking energy: -115.207 Base-Backbone interact. energy: -0.135 local terms energy: -112.925972 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -26.070 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -341.136934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.136934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.369416 (E_RNA) where: Base-Base interactions energy: -228.379 where: short stacking energy: -101.460 Base-Backbone interact. energy: -0.847 local terms energy: -112.143556 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -27.099 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: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -320.623684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.623684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.753253 (E_RNA) where: Base-Base interactions energy: -211.487 where: short stacking energy: -98.505 Base-Backbone interact. energy: -1.253 local terms energy: -108.013896 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -23.268 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: 288 Temperature: 1.200000 Total energy: -312.868498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.868498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.488203 (E_RNA) where: Base-Base interactions energy: -208.201 where: short stacking energy: -99.569 Base-Backbone interact. energy: -0.232 local terms energy: -105.055349 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -20.174 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: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -213.522054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.522054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.029515 (E_RNA) where: Base-Base interactions energy: -125.955 where: short stacking energy: -74.372 Base-Backbone interact. energy: 0.300 local terms energy: -88.374228 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -8.170 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: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -225.228447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.228447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.589052 (E_RNA) where: Base-Base interactions energy: -129.066 where: short stacking energy: -69.787 Base-Backbone interact. energy: -0.621 local terms energy: -95.901701 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -11.464 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: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -209.646423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.646423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.925389 (E_RNA) where: Base-Base interactions energy: -128.149 where: short stacking energy: -71.014 Base-Backbone interact. energy: -0.134 local terms energy: -81.642825 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -16.122 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: 289 Temperature: 0.900000 Total energy: -365.628204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.628204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.718847 (E_RNA) where: Base-Base interactions energy: -240.286 where: short stacking energy: -116.504 Base-Backbone interact. energy: -1.041 local terms energy: -124.392656 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -29.101 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: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -372.397322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.397322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.397322 (E_RNA) where: Base-Base interactions energy: -251.503 where: short stacking energy: -112.123 Base-Backbone interact. energy: -1.428 local terms energy: -119.465984 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -33.246 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: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -345.445453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.445453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.505893 (E_RNA) where: Base-Base interactions energy: -223.046 where: short stacking energy: -106.346 Base-Backbone interact. energy: -0.259 local terms energy: -122.201002 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -29.144 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -350.693843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.693843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.956836 (E_RNA) where: Base-Base interactions energy: -228.743 where: short stacking energy: -111.766 Base-Backbone interact. energy: -0.357 local terms energy: -121.857083 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -23.909 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: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -335.112013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.112013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.428251 (E_RNA) where: Base-Base interactions energy: -225.433 where: short stacking energy: -107.589 Base-Backbone interact. energy: -0.274 local terms energy: -109.721623 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -29.160 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: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -317.992927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.992927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.229831 (E_RNA) where: Base-Base interactions energy: -208.518 where: short stacking energy: -95.556 Base-Backbone interact. energy: -0.842 local terms energy: -108.870269 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -23.366 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: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -320.952045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.952045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.157372 (E_RNA) where: Base-Base interactions energy: -217.324 where: short stacking energy: -106.408 Base-Backbone interact. energy: -1.024 local terms energy: -102.809009 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -13.428 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -24.573 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: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -241.336051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.336051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.417618 (E_RNA) where: Base-Base interactions energy: -152.287 where: short stacking energy: -83.221 Base-Backbone interact. energy: -0.799 local terms energy: -88.331111 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -11.489 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: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -218.922605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.922605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.017943 (E_RNA) where: Base-Base interactions energy: -132.493 where: short stacking energy: -81.016 Base-Backbone interact. energy: -0.293 local terms energy: -86.232099 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -13.966 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -204.904693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.904693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.960518 (E_RNA) where: Base-Base interactions energy: -128.069 where: short stacking energy: -60.905 Base-Backbone interact. energy: -0.185 local terms energy: -76.706770 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -10.033 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: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -382.432144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.432144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.436202 (E_RNA) where: Base-Base interactions energy: -264.912 where: short stacking energy: -114.021 Base-Backbone interact. energy: -0.226 local terms energy: -117.297736 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -30.249 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: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -343.494988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.494988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.494988 (E_RNA) where: Base-Base interactions energy: -228.836 where: short stacking energy: -110.473 Base-Backbone interact. energy: -1.531 local terms energy: -113.127320 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -24.597 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: 290 Temperature: 1.000000 Total energy: -354.198353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.198353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.462863 (E_RNA) where: Base-Base interactions energy: -232.170 where: short stacking energy: -103.936 Base-Backbone interact. energy: -0.614 local terms energy: -121.678736 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -30.315 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: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -331.265200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.265200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.276209 (E_RNA) where: Base-Base interactions energy: -219.202 where: short stacking energy: -107.555 Base-Backbone interact. energy: -0.418 local terms energy: -111.656188 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -27.488 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: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -354.693094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.693094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.824891 (E_RNA) where: Base-Base interactions energy: -246.327 where: short stacking energy: -108.754 Base-Backbone interact. energy: -1.860 local terms energy: -106.638164 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -29.761 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: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -312.806173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.806173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.932054 (E_RNA) where: Base-Base interactions energy: -224.443 where: short stacking energy: -102.455 Base-Backbone interact. energy: -0.948 local terms energy: -88.541086 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -21.125 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -310.963924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.963924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.277605 (E_RNA) where: Base-Base interactions energy: -203.214 where: short stacking energy: -100.045 Base-Backbone interact. energy: -1.009 local terms energy: -107.054134 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -21.343 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -235.461013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.461013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.461013 (E_RNA) where: Base-Base interactions energy: -140.045 where: short stacking energy: -61.597 Base-Backbone interact. energy: -0.744 local terms energy: -94.671868 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -13.003 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: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -211.416986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.416986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.702238 (E_RNA) where: Base-Base interactions energy: -132.651 where: short stacking energy: -82.350 Base-Backbone interact. energy: 2.097 local terms energy: -81.148386 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -15.835 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: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -209.814480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.814480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.043553 (E_RNA) where: Base-Base interactions energy: -128.733 where: short stacking energy: -77.050 Base-Backbone interact. energy: 1.239 local terms energy: -82.549127 where: bonds (distance) C4'-P energy: -11.137 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -20.647 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: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -389.751836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.751836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.950139 (E_RNA) where: Base-Base interactions energy: -272.323 where: short stacking energy: -116.554 Base-Backbone interact. energy: 1.431 local terms energy: -119.057962 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -369.929098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.929098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.101250 (E_RNA) where: Base-Base interactions energy: -248.212 where: short stacking energy: -123.066 Base-Backbone interact. energy: 1.764 local terms energy: -123.653635 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -29.048 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: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -341.104179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.104179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.207040 (E_RNA) where: Base-Base interactions energy: -222.988 where: short stacking energy: -114.697 Base-Backbone interact. energy: -2.393 local terms energy: -115.825882 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -26.040 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: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -349.924865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.924865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.971728 (E_RNA) where: Base-Base interactions energy: -230.704 where: short stacking energy: -104.172 Base-Backbone interact. energy: -1.917 local terms energy: -117.351254 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -30.528 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -326.106551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.106551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.183762 (E_RNA) where: Base-Base interactions energy: -217.123 where: short stacking energy: -92.991 Base-Backbone interact. energy: -0.772 local terms energy: -108.288936 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -25.670 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: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -319.883021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.883021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.916097 (E_RNA) where: Base-Base interactions energy: -208.244 where: short stacking energy: -99.766 Base-Backbone interact. energy: -0.009 local terms energy: -111.663247 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -27.135 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -309.918972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.918972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.134294 (E_RNA) where: Base-Base interactions energy: -204.642 where: short stacking energy: -99.471 Base-Backbone interact. energy: -0.364 local terms energy: -105.128218 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -27.987 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -212.916249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.916249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.044446 (E_RNA) where: Base-Base interactions energy: -133.781 where: short stacking energy: -68.860 Base-Backbone interact. energy: -1.237 local terms energy: -78.026301 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -17.420 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: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -223.450386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.450386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.864940 (E_RNA) where: Base-Base interactions energy: -138.245 where: short stacking energy: -68.893 Base-Backbone interact. energy: -0.248 local terms energy: -85.372190 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -11.844 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: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -205.022830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.022830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.167427 (E_RNA) where: Base-Base interactions energy: -118.589 where: short stacking energy: -62.961 Base-Backbone interact. energy: -0.541 local terms energy: -86.037342 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -10.996 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: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -399.756376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.756376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.972800 (E_RNA) where: Base-Base interactions energy: -265.087 where: short stacking energy: -125.297 Base-Backbone interact. energy: -3.746 local terms energy: -131.140618 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -36.633 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: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -365.787247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.787247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.816728 (E_RNA) where: Base-Base interactions energy: -243.955 where: short stacking energy: -111.675 Base-Backbone interact. energy: -0.308 local terms energy: -121.553776 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -29.987 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: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -346.826730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.826730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.826730 (E_RNA) where: Base-Base interactions energy: -231.796 where: short stacking energy: -113.469 Base-Backbone interact. energy: -0.885 local terms energy: -114.145958 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -31.167 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -338.273045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.273045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.427332 (E_RNA) where: Base-Base interactions energy: -226.918 where: short stacking energy: -118.948 Base-Backbone interact. energy: -2.815 local terms energy: -108.694500 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -12.578 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -33.164 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: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -336.267683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.267683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.297073 (E_RNA) where: Base-Base interactions energy: -221.089 where: short stacking energy: -100.351 Base-Backbone interact. energy: -0.109 local terms energy: -115.098890 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -27.523 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: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -312.786626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.786626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.852013 (E_RNA) where: Base-Base interactions energy: -204.419 where: short stacking energy: -102.124 Base-Backbone interact. energy: -0.632 local terms energy: -107.800851 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -24.360 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: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -299.746307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.746307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.194498 (E_RNA) where: Base-Base interactions energy: -191.563 where: short stacking energy: -84.392 Base-Backbone interact. energy: -3.287 local terms energy: -105.344548 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -27.484 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -220.936705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.936705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.017459 (E_RNA) where: Base-Base interactions energy: -135.040 where: short stacking energy: -79.051 Base-Backbone interact. energy: -0.460 local terms energy: -85.517797 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -14.233 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: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -212.864588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.864588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.116339 (E_RNA) where: Base-Base interactions energy: -121.311 where: short stacking energy: -61.971 Base-Backbone interact. energy: -0.351 local terms energy: -91.454054 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -10.123 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: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -203.773387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.773387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.828721 (E_RNA) where: Base-Base interactions energy: -120.656 where: short stacking energy: -70.132 Base-Backbone interact. energy: -0.036 local terms energy: -83.136652 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -15.098 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -394.978137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.978137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.079546 (E_RNA) where: Base-Base interactions energy: -273.071 where: short stacking energy: -124.626 Base-Backbone interact. energy: -1.067 local terms energy: -120.941664 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -33.085 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: 293 Temperature: 0.950000 Total energy: -349.867235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.867235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.919477 (E_RNA) where: Base-Base interactions energy: -230.604 where: short stacking energy: -111.738 Base-Backbone interact. energy: 0.198 local terms energy: -119.513554 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -27.773 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: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -372.546777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.546777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.690239 (E_RNA) where: Base-Base interactions energy: -251.571 where: short stacking energy: -109.208 Base-Backbone interact. energy: -1.314 local terms energy: -119.805674 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -30.029 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -361.399265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.399265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.472110 (E_RNA) where: Base-Base interactions energy: -245.607 where: short stacking energy: -116.767 Base-Backbone interact. energy: -1.458 local terms energy: -114.406920 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -28.650 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: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -330.598414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.598414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.691755 (E_RNA) where: Base-Base interactions energy: -224.772 where: short stacking energy: -108.145 Base-Backbone interact. energy: -1.119 local terms energy: -104.800947 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -27.612 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: 293 Temperature: 1.150000 Total energy: -338.732522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.732522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.732522 (E_RNA) where: Base-Base interactions energy: -226.958 where: short stacking energy: -110.874 Base-Backbone interact. energy: 0.579 local terms energy: -112.354412 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -27.914 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: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -311.534811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.534811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.613475 (E_RNA) where: Base-Base interactions energy: -217.659 where: short stacking energy: -90.536 Base-Backbone interact. energy: 0.581 local terms energy: -94.535693 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -24.266 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: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -213.887239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.887239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.023291 (E_RNA) where: Base-Base interactions energy: -129.429 where: short stacking energy: -76.765 Base-Backbone interact. energy: 0.095 local terms energy: -84.689735 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -11.157 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: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -209.927298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.927298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.066442 (E_RNA) where: Base-Base interactions energy: -126.692 where: short stacking energy: -73.478 Base-Backbone interact. energy: -0.129 local terms energy: -83.245426 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -10.502 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -205.215411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.215411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.366996 (E_RNA) where: Base-Base interactions energy: -119.932 where: short stacking energy: -52.727 Base-Backbone interact. energy: -0.971 local terms energy: -84.463254 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -9.395 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: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -388.547788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.547788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.688992 (E_RNA) where: Base-Base interactions energy: -273.996 where: short stacking energy: -116.715 Base-Backbone interact. energy: -0.193 local terms energy: -114.499131 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -26.074 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -352.065192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.065192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.066195 (E_RNA) where: Base-Base interactions energy: -228.682 where: short stacking energy: -113.873 Base-Backbone interact. energy: -0.395 local terms energy: -122.988935 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -382.644918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.644918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.863305 (E_RNA) where: Base-Base interactions energy: -256.191 where: short stacking energy: -117.706 Base-Backbone interact. energy: -0.457 local terms energy: -126.214738 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -34.226 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: 294 Temperature: 1.050000 Total energy: -350.251387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.251387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.298430 (E_RNA) where: Base-Base interactions energy: -240.550 where: short stacking energy: -116.973 Base-Backbone interact. energy: -0.292 local terms energy: -109.456145 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -27.694 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: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -324.834686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.834686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.954269 (E_RNA) where: Base-Base interactions energy: -208.597 where: short stacking energy: -98.411 Base-Backbone interact. energy: -1.607 local terms energy: -114.750014 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -25.668 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: 294 Temperature: 1.150000 Total energy: -323.905004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.905004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.918472 (E_RNA) where: Base-Base interactions energy: -211.412 where: short stacking energy: -103.621 Base-Backbone interact. energy: -0.225 local terms energy: -112.281688 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -26.034 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: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -328.587140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.587140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.715557 (E_RNA) where: Base-Base interactions energy: -227.129 where: short stacking energy: -99.086 Base-Backbone interact. energy: -0.399 local terms energy: -101.188112 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -21.284 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: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -214.642447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.642447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.684842 (E_RNA) where: Base-Base interactions energy: -127.496 where: short stacking energy: -67.932 Base-Backbone interact. energy: -0.397 local terms energy: -86.792279 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -14.448 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: 294 Temperature: 1.300000 Total energy: -210.801552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.801552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.863697 (E_RNA) where: Base-Base interactions energy: -117.826 where: short stacking energy: -60.715 Base-Backbone interact. energy: -0.098 local terms energy: -92.939802 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -18.541 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: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -206.848707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.848707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.899916 (E_RNA) where: Base-Base interactions energy: -118.588 where: short stacking energy: -64.211 Base-Backbone interact. energy: -1.229 local terms energy: -87.083441 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -13.251 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: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -393.289819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.289819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.365322 (E_RNA) where: Base-Base interactions energy: -271.416 where: short stacking energy: -115.731 Base-Backbone interact. energy: -0.690 local terms energy: -121.258578 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -28.516 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: 295 Temperature: 0.950000 Total energy: -389.886722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.886722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.886722 (E_RNA) where: Base-Base interactions energy: -263.454 where: short stacking energy: -112.248 Base-Backbone interact. energy: -1.048 local terms energy: -125.384020 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -34.708 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: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -338.822428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.822428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.027819 (E_RNA) where: Base-Base interactions energy: -217.526 where: short stacking energy: -96.096 Base-Backbone interact. energy: -1.396 local terms energy: -120.105958 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -25.662 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -328.405526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.405526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.610008 (E_RNA) where: Base-Base interactions energy: -212.978 where: short stacking energy: -109.491 Base-Backbone interact. energy: -1.024 local terms energy: -114.608003 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -28.095 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: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -328.595250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.595250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.711203 (E_RNA) where: Base-Base interactions energy: -220.675 where: short stacking energy: -101.054 Base-Backbone interact. energy: -0.641 local terms energy: -107.395845 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -25.481 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: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -332.116258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.116258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.237015 (E_RNA) where: Base-Base interactions energy: -222.053 where: short stacking energy: -106.752 Base-Backbone interact. energy: -1.273 local terms energy: -108.911310 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -24.613 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: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -323.918408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.918408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.966449 (E_RNA) where: Base-Base interactions energy: -218.574 where: short stacking energy: -105.229 Base-Backbone interact. energy: 1.878 local terms energy: -107.270626 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -22.793 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -234.578331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.578331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.709603 (E_RNA) where: Base-Base interactions energy: -152.821 where: short stacking energy: -76.001 Base-Backbone interact. energy: 0.364 local terms energy: -82.252158 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -10.034 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -199.927912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.927912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.927912 (E_RNA) where: Base-Base interactions energy: -109.974 where: short stacking energy: -54.795 Base-Backbone interact. energy: -0.423 local terms energy: -89.531249 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -13.954 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: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -245.078655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.078655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.149013 (E_RNA) where: Base-Base interactions energy: -150.350 where: short stacking energy: -79.671 Base-Backbone interact. energy: -0.129 local terms energy: -94.670318 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -18.850 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: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -392.549350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.549350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.685258 (E_RNA) where: Base-Base interactions energy: -270.338 where: short stacking energy: -126.657 Base-Backbone interact. energy: -2.244 local terms energy: -120.103404 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -31.258 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: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -372.410720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.410720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.435018 (E_RNA) where: Base-Base interactions energy: -248.386 where: short stacking energy: -121.555 Base-Backbone interact. energy: -0.142 local terms energy: -123.907152 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -31.951 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: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -337.579500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.579500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.662590 (E_RNA) where: Base-Base interactions energy: -219.675 where: short stacking energy: -100.367 Base-Backbone interact. energy: -0.558 local terms energy: -117.429006 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -18.995 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -334.720850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.720850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.787436 (E_RNA) where: Base-Base interactions energy: -229.885 where: short stacking energy: -111.941 Base-Backbone interact. energy: 0.816 local terms energy: -105.718482 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -23.728 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: 296 Temperature: 1.100000 Total energy: -319.943399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.943399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.079274 (E_RNA) where: Base-Base interactions energy: -213.817 where: short stacking energy: -106.708 Base-Backbone interact. energy: -0.540 local terms energy: -105.723123 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -22.971 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -312.989813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.989813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.052667 (E_RNA) where: Base-Base interactions energy: -215.103 where: short stacking energy: -97.312 Base-Backbone interact. energy: -0.800 local terms energy: -97.149951 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -22.192 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: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -229.781473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.781473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.041809 (E_RNA) where: Base-Base interactions energy: -145.342 where: short stacking energy: -72.526 Base-Backbone interact. energy: -0.974 local terms energy: -83.726122 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -11.378 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: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -302.562032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.562032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.747954 (E_RNA) where: Base-Base interactions energy: -203.149 where: short stacking energy: -90.018 Base-Backbone interact. energy: -0.038 local terms energy: -99.560328 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -20.685 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: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -221.691560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.691560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.745194 (E_RNA) where: Base-Base interactions energy: -136.605 where: short stacking energy: -68.761 Base-Backbone interact. energy: -0.076 local terms energy: -85.065036 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -20.549 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: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -189.776762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.776762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.823872 (E_RNA) where: Base-Base interactions energy: -106.953 where: short stacking energy: -61.080 Base-Backbone interact. energy: -0.320 local terms energy: -82.550793 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -6.778 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: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -389.168098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.168098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.343151 (E_RNA) where: Base-Base interactions energy: -270.062 where: short stacking energy: -122.040 Base-Backbone interact. energy: 0.342 local terms energy: -119.622892 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -30.522 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: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -373.708368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.708368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.756157 (E_RNA) where: Base-Base interactions energy: -257.629 where: short stacking energy: -119.659 Base-Backbone interact. energy: -0.148 local terms energy: -115.978722 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -30.509 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: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -349.959759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.959759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.019941 (E_RNA) where: Base-Base interactions energy: -230.573 where: short stacking energy: -113.165 Base-Backbone interact. energy: -1.166 local terms energy: -118.280519 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -34.256 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: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -330.825496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.825496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.215796 (E_RNA) where: Base-Base interactions energy: -214.631 where: short stacking energy: -108.423 Base-Backbone interact. energy: -0.834 local terms energy: -115.750608 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -27.596 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: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -333.758753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.758753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.038257 (E_RNA) where: Base-Base interactions energy: -223.067 where: short stacking energy: -114.350 Base-Backbone interact. energy: -0.086 local terms energy: -110.885325 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -27.596 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: 297 Temperature: 1.150000 Total energy: -334.839767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.839767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.857950 (E_RNA) where: Base-Base interactions energy: -217.269 where: short stacking energy: -104.114 Base-Backbone interact. energy: -0.009 local terms energy: -117.579992 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -27.976 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: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -239.577747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.577747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.595190 (E_RNA) where: Base-Base interactions energy: -134.531 where: short stacking energy: -71.206 Base-Backbone interact. energy: -1.284 local terms energy: -103.779629 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -16.293 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: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -306.615641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.615641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.621729 (E_RNA) where: Base-Base interactions energy: -208.854 where: short stacking energy: -107.241 Base-Backbone interact. energy: -0.189 local terms energy: -97.578715 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -28.542 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: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -224.513264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.513264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.903349 (E_RNA) where: Base-Base interactions energy: -141.505 where: short stacking energy: -83.837 Base-Backbone interact. energy: -0.158 local terms energy: -83.240119 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -14.765 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -206.420705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.420705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.599339 (E_RNA) where: Base-Base interactions energy: -122.734 where: short stacking energy: -55.196 Base-Backbone interact. energy: -0.802 local terms energy: -83.063282 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -3.236 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: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -394.419860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.419860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.556653 (E_RNA) where: Base-Base interactions energy: -267.190 where: short stacking energy: -124.862 Base-Backbone interact. energy: -1.306 local terms energy: -126.060507 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -367.384195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.384195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.395614 (E_RNA) where: Base-Base interactions energy: -244.036 where: short stacking energy: -111.014 Base-Backbone interact. energy: -0.171 local terms energy: -123.189333 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -22.993 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: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -340.556984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.556984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.715183 (E_RNA) where: Base-Base interactions energy: -222.129 where: short stacking energy: -110.867 Base-Backbone interact. energy: -0.176 local terms energy: -118.409612 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -27.404 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: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -349.600347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.600347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.696778 (E_RNA) where: Base-Base interactions energy: -234.242 where: short stacking energy: -119.794 Base-Backbone interact. energy: -0.440 local terms energy: -115.014970 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -27.796 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -333.246273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.246273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.289374 (E_RNA) where: Base-Base interactions energy: -217.749 where: short stacking energy: -111.581 Base-Backbone interact. energy: -0.032 local terms energy: -115.509016 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -24.503 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: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -327.894876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.894876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.081165 (E_RNA) where: Base-Base interactions energy: -218.673 where: short stacking energy: -105.890 Base-Backbone interact. energy: 1.284 local terms energy: -110.691390 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -26.007 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: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -316.912078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.912078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.989190 (E_RNA) where: Base-Base interactions energy: -214.323 where: short stacking energy: -102.021 Base-Backbone interact. energy: 0.015 local terms energy: -102.680870 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -23.627 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: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -229.950641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.950641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.099627 (E_RNA) where: Base-Base interactions energy: -140.845 where: short stacking energy: -72.707 Base-Backbone interact. energy: 0.729 local terms energy: -89.983220 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -20.118 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: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -208.704509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.704509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.704509 (E_RNA) where: Base-Base interactions energy: -124.805 where: short stacking energy: -70.584 Base-Backbone interact. energy: -1.364 local terms energy: -82.534998 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -17.666 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: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -216.663231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.663231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.753921 (E_RNA) where: Base-Base interactions energy: -123.496 where: short stacking energy: -64.427 Base-Backbone interact. energy: -0.417 local terms energy: -92.841059 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -15.407 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: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -388.465235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.465235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.559655 (E_RNA) where: Base-Base interactions energy: -264.262 where: short stacking energy: -114.831 Base-Backbone interact. energy: -1.539 local terms energy: -122.758701 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -380.857378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.857378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.873493 (E_RNA) where: Base-Base interactions energy: -264.609 where: short stacking energy: -119.866 Base-Backbone interact. energy: -0.313 local terms energy: -115.951551 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -28.480 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: 299 Temperature: 1.000000 Total energy: -343.064350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.064350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.166484 (E_RNA) where: Base-Base interactions energy: -223.914 where: short stacking energy: -112.644 Base-Backbone interact. energy: -1.474 local terms energy: -117.778485 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -27.644 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: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -333.385712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.385712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.423624 (E_RNA) where: Base-Base interactions energy: -219.195 where: short stacking energy: -104.406 Base-Backbone interact. energy: -1.278 local terms energy: -112.950919 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -21.047 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: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -343.585935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.585935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.670334 (E_RNA) where: Base-Base interactions energy: -227.835 where: short stacking energy: -110.459 Base-Backbone interact. energy: -0.278 local terms energy: -115.557457 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -27.693 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: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -321.978192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.978192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.089663 (E_RNA) where: Base-Base interactions energy: -206.309 where: short stacking energy: -96.612 Base-Backbone interact. energy: 0.602 local terms energy: -116.383471 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -22.655 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: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -315.015385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.015385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.094849 (E_RNA) where: Base-Base interactions energy: -211.939 where: short stacking energy: -102.669 Base-Backbone interact. energy: -0.082 local terms energy: -103.073599 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -25.239 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: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -225.232133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.232133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.792834 (E_RNA) where: Base-Base interactions energy: -133.695 where: short stacking energy: -70.270 Base-Backbone interact. energy: -0.068 local terms energy: -92.029983 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -15.556 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -211.979707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.979707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.341372 (E_RNA) where: Base-Base interactions energy: -126.983 where: short stacking energy: -75.305 Base-Backbone interact. energy: -0.135 local terms energy: -85.222845 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -10.421 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: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -190.001434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.001434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.175976 (E_RNA) where: Base-Base interactions energy: -115.219 where: short stacking energy: -60.070 Base-Backbone interact. energy: -0.435 local terms energy: -74.521867 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -5.561 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: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -385.718139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.718139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.740191 (E_RNA) where: Base-Base interactions energy: -256.381 where: short stacking energy: -118.621 Base-Backbone interact. energy: -1.507 local terms energy: -127.852111 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -30.549 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -358.301642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.301642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.319398 (E_RNA) where: Base-Base interactions energy: -241.942 where: short stacking energy: -101.524 Base-Backbone interact. energy: -0.265 local terms energy: -116.112246 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -25.244 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: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -347.578663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.578663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.771704 (E_RNA) where: Base-Base interactions energy: -219.884 where: short stacking energy: -104.997 Base-Backbone interact. energy: -0.520 local terms energy: -127.367346 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -28.650 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: 300 Temperature: 1.050000 Total energy: -333.867414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.867414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.253357 (E_RNA) where: Base-Base interactions energy: -224.459 where: short stacking energy: -105.512 Base-Backbone interact. energy: -0.350 local terms energy: -109.444375 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -28.758 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -347.507140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.507140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.528414 (E_RNA) where: Base-Base interactions energy: -229.410 where: short stacking energy: -111.575 Base-Backbone interact. energy: -0.207 local terms energy: -117.911326 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -27.376 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -323.406718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.406718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.573275 (E_RNA) where: Base-Base interactions energy: -216.524 where: short stacking energy: -99.720 Base-Backbone interact. energy: -0.415 local terms energy: -106.634300 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -21.155 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: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -295.792236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.792236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.895900 (E_RNA) where: Base-Base interactions energy: -195.628 where: short stacking energy: -92.820 Base-Backbone interact. energy: -0.203 local terms energy: -100.064725 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -21.467 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: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -221.375155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.375155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.964425 (E_RNA) where: Base-Base interactions energy: -127.859 where: short stacking energy: -68.170 Base-Backbone interact. energy: -0.832 local terms energy: -93.273685 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -18.961 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -216.530467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.530467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.570089 (E_RNA) where: Base-Base interactions energy: -123.946 where: short stacking energy: -54.256 Base-Backbone interact. energy: -0.213 local terms energy: -92.410752 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -14.897 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: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -192.336249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.336249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.717922 (E_RNA) where: Base-Base interactions energy: -107.492 where: short stacking energy: -59.228 Base-Backbone interact. energy: 1.630 local terms energy: -86.855770 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -13.974 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: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -393.729851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.729851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.736071 (E_RNA) where: Base-Base interactions energy: -265.300 where: short stacking energy: -124.023 Base-Backbone interact. energy: -2.476 local terms energy: -125.959345 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -35.171 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: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -359.346797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.346797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.453285 (E_RNA) where: Base-Base interactions energy: -241.365 where: short stacking energy: -109.711 Base-Backbone interact. energy: -0.396 local terms energy: -117.693069 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -30.061 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: 301 Temperature: 1.000000 Total energy: -355.898111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.898111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.898111 (E_RNA) where: Base-Base interactions energy: -232.585 where: short stacking energy: -99.754 Base-Backbone interact. energy: -0.152 local terms energy: -123.161373 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -28.630 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: 301 Temperature: 1.050000 Total energy: -328.074494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.074494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.169626 (E_RNA) where: Base-Base interactions energy: -217.371 where: short stacking energy: -92.639 Base-Backbone interact. energy: 1.593 local terms energy: -112.392023 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -22.344 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: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -334.082235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.082235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.082235 (E_RNA) where: Base-Base interactions energy: -219.515 where: short stacking energy: -101.896 Base-Backbone interact. energy: -1.383 local terms energy: -113.184345 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -28.979 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: 301 Temperature: 1.150000 Total energy: -319.646574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.646574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.646574 (E_RNA) where: Base-Base interactions energy: -201.069 where: short stacking energy: -99.281 Base-Backbone interact. energy: -0.258 local terms energy: -118.320390 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -27.656 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: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -301.990188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.990188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.075656 (E_RNA) where: Base-Base interactions energy: -205.676 where: short stacking energy: -99.036 Base-Backbone interact. energy: -0.602 local terms energy: -95.797162 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -22.603 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: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -239.319254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.319254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.383310 (E_RNA) where: Base-Base interactions energy: -142.486 where: short stacking energy: -64.646 Base-Backbone interact. energy: -0.649 local terms energy: -96.248748 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -15.827 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: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -211.630089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.630089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.095107 (E_RNA) where: Base-Base interactions energy: -127.095 where: short stacking energy: -70.575 Base-Backbone interact. energy: -0.767 local terms energy: -84.233103 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -8.188 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: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -195.426120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.426120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.690987 (E_RNA) where: Base-Base interactions energy: -112.991 where: short stacking energy: -64.800 Base-Backbone interact. energy: -0.031 local terms energy: -82.669017 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -13.759 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: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -390.187899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.187899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.210084 (E_RNA) where: Base-Base interactions energy: -269.846 where: short stacking energy: -125.005 Base-Backbone interact. energy: 1.472 local terms energy: -121.835233 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -363.669570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.669570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.754046 (E_RNA) where: Base-Base interactions energy: -231.846 where: short stacking energy: -109.451 Base-Backbone interact. energy: -2.259 local terms energy: -129.649002 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -27.903 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: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -349.884186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.884186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.886200 (E_RNA) where: Base-Base interactions energy: -242.355 where: short stacking energy: -99.414 Base-Backbone interact. energy: -0.696 local terms energy: -106.835374 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -24.505 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -340.807783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.807783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.867440 (E_RNA) where: Base-Base interactions energy: -222.043 where: short stacking energy: -101.094 Base-Backbone interact. energy: -0.446 local terms energy: -118.378807 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -26.133 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: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -327.360204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.360204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.556245 (E_RNA) where: Base-Base interactions energy: -207.162 where: short stacking energy: -98.239 Base-Backbone interact. energy: 0.587 local terms energy: -120.981299 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -29.994 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: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -320.037308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.037308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.185078 (E_RNA) where: Base-Base interactions energy: -216.172 where: short stacking energy: -103.200 Base-Backbone interact. energy: -0.300 local terms energy: -103.713278 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -29.150 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: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -253.165668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.165668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.309563 (E_RNA) where: Base-Base interactions energy: -151.724 where: short stacking energy: -82.281 Base-Backbone interact. energy: 0.552 local terms energy: -102.137600 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -18.942 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: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -293.202756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.202756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.832929 (E_RNA) where: Base-Base interactions energy: -194.150 where: short stacking energy: -85.618 Base-Backbone interact. energy: -1.395 local terms energy: -98.288159 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -213.064412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.064412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.064412 (E_RNA) where: Base-Base interactions energy: -129.460 where: short stacking energy: -59.407 Base-Backbone interact. energy: 0.577 local terms energy: -84.181930 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -5.521 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: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -197.682762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.682762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.882383 (E_RNA) where: Base-Base interactions energy: -118.365 where: short stacking energy: -59.246 Base-Backbone interact. energy: -0.221 local terms energy: -79.296713 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -5.166 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -390.227051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.227051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.296257 (E_RNA) where: Base-Base interactions energy: -268.429 where: short stacking energy: -123.993 Base-Backbone interact. energy: -1.058 local terms energy: -120.810040 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -31.537 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: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -352.999374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.999374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.010737 (E_RNA) where: Base-Base interactions energy: -229.740 where: short stacking energy: -109.497 Base-Backbone interact. energy: -1.149 local terms energy: -122.121859 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -31.682 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: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -347.229949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.229949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.421846 (E_RNA) where: Base-Base interactions energy: -227.464 where: short stacking energy: -107.121 Base-Backbone interact. energy: -1.050 local terms energy: -118.907868 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -334.006532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.006532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.032047 (E_RNA) where: Base-Base interactions energy: -223.284 where: short stacking energy: -116.045 Base-Backbone interact. energy: -1.376 local terms energy: -109.372368 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -29.960 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: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -316.663468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.663468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.759203 (E_RNA) where: Base-Base interactions energy: -200.693 where: short stacking energy: -93.873 Base-Backbone interact. energy: -2.137 local terms energy: -113.929386 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -25.524 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: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -319.859195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.859195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.898986 (E_RNA) where: Base-Base interactions energy: -211.504 where: short stacking energy: -96.094 Base-Backbone interact. energy: -0.331 local terms energy: -108.064131 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -27.131 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: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -261.984942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.984942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.025085 (E_RNA) where: Base-Base interactions energy: -160.114 where: short stacking energy: -86.056 Base-Backbone interact. energy: -0.146 local terms energy: -101.765191 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -25.773 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: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -278.628017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.628017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.667379 (E_RNA) where: Base-Base interactions energy: -193.878 where: short stacking energy: -85.015 Base-Backbone interact. energy: 0.542 local terms energy: -85.331228 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -11.740 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: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -228.934920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.934920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.957215 (E_RNA) where: Base-Base interactions energy: -134.110 where: short stacking energy: -69.131 Base-Backbone interact. energy: -0.335 local terms energy: -94.512832 where: bonds (distance) C4'-P energy: -11.740 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -17.484 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: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -192.461827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.461827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.591383 (E_RNA) where: Base-Base interactions energy: -116.321 where: short stacking energy: -46.544 Base-Backbone interact. energy: -0.929 local terms energy: -75.341509 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: 1.714 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -391.366954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.366954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.432298 (E_RNA) where: Base-Base interactions energy: -267.304 where: short stacking energy: -116.489 Base-Backbone interact. energy: -1.828 local terms energy: -122.300234 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -30.307 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: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -357.969817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.969817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.999299 (E_RNA) where: Base-Base interactions energy: -237.198 where: short stacking energy: -109.332 Base-Backbone interact. energy: -0.395 local terms energy: -120.406894 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -27.367 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: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -354.873904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.873904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.994119 (E_RNA) where: Base-Base interactions energy: -236.135 where: short stacking energy: -115.368 Base-Backbone interact. energy: -0.328 local terms energy: -118.530829 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -29.967 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -330.161530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.161530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.353842 (E_RNA) where: Base-Base interactions energy: -223.210 where: short stacking energy: -105.840 Base-Backbone interact. energy: -0.343 local terms energy: -106.801046 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -24.057 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -319.360599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.360599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.531863 (E_RNA) where: Base-Base interactions energy: -217.219 where: short stacking energy: -105.828 Base-Backbone interact. energy: -0.372 local terms energy: -101.940793 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -15.898 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: 304 Temperature: 1.150000 Total energy: -301.856624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.856624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.233834 (E_RNA) where: Base-Base interactions energy: -191.293 where: short stacking energy: -95.494 Base-Backbone interact. energy: -1.076 local terms energy: -109.865016 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -20.724 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: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -302.637557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.637557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.885032 (E_RNA) where: Base-Base interactions energy: -196.710 where: short stacking energy: -90.582 Base-Backbone interact. energy: -0.243 local terms energy: -105.931716 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -21.332 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: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -221.378341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.378341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.482922 (E_RNA) where: Base-Base interactions energy: -141.871 where: short stacking energy: -80.243 Base-Backbone interact. energy: -0.168 local terms energy: -79.443773 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -13.628 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: 304 Temperature: 1.300000 Total energy: -198.438156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.438156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.625705 (E_RNA) where: Base-Base interactions energy: -114.500 where: short stacking energy: -64.371 Base-Backbone interact. energy: -0.588 local terms energy: -83.537511 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -12.737 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -199.095303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.095303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.146303 (E_RNA) where: Base-Base interactions energy: -123.096 where: short stacking energy: -57.204 Base-Backbone interact. energy: -0.527 local terms energy: -75.523339 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -10.690 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: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -393.003476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.003476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.005824 (E_RNA) where: Base-Base interactions energy: -266.152 where: short stacking energy: -123.266 Base-Backbone interact. energy: 0.680 local terms energy: -127.533555 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -368.097165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.097165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.113082 (E_RNA) where: Base-Base interactions energy: -245.139 where: short stacking energy: -118.118 Base-Backbone interact. energy: -1.201 local terms energy: -121.773178 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -29.046 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: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -347.973916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.973916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.191071 (E_RNA) where: Base-Base interactions energy: -232.420 where: short stacking energy: -121.896 Base-Backbone interact. energy: 3.475 local terms energy: -119.246510 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -30.885 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: 305 Temperature: 1.050000 Total energy: -341.940705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.940705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.998139 (E_RNA) where: Base-Base interactions energy: -233.013 where: short stacking energy: -108.119 Base-Backbone interact. energy: 1.943 local terms energy: -110.928157 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -335.384564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.384564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.428412 (E_RNA) where: Base-Base interactions energy: -226.826 where: short stacking energy: -104.831 Base-Backbone interact. energy: 1.484 local terms energy: -110.085527 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -28.076 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: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -314.564784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.564784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.656739 (E_RNA) where: Base-Base interactions energy: -198.237 where: short stacking energy: -95.970 Base-Backbone interact. energy: -0.615 local terms energy: -115.804827 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -27.613 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: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -311.604515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.604515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.887179 (E_RNA) where: Base-Base interactions energy: -208.559 where: short stacking energy: -105.986 Base-Backbone interact. energy: 0.313 local terms energy: -103.641898 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -23.471 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -226.118742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.118742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.239933 (E_RNA) where: Base-Base interactions energy: -142.590 where: short stacking energy: -86.193 Base-Backbone interact. energy: 3.389 local terms energy: -87.039488 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -16.934 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: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -210.431270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.431270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.732791 (E_RNA) where: Base-Base interactions energy: -124.578 where: short stacking energy: -78.750 Base-Backbone interact. energy: -0.109 local terms energy: -86.046299 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -12.794 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: 305 Temperature: 1.350000 Total energy: -193.661153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.661153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.827338 (E_RNA) where: Base-Base interactions energy: -113.735 where: short stacking energy: -57.655 Base-Backbone interact. energy: -0.247 local terms energy: -79.845482 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -11.679 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: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -389.938049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.938049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.940029 (E_RNA) where: Base-Base interactions energy: -260.510 where: short stacking energy: -118.237 Base-Backbone interact. energy: -1.784 local terms energy: -127.646341 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -352.293183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.293183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.615931 (E_RNA) where: Base-Base interactions energy: -232.857 where: short stacking energy: -104.037 Base-Backbone interact. energy: -1.014 local terms energy: -118.744328 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -21.529 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -347.477299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.477299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.528404 (E_RNA) where: Base-Base interactions energy: -240.709 where: short stacking energy: -116.179 Base-Backbone interact. energy: -0.837 local terms energy: -105.982883 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -27.193 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: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -346.600190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.600190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.600190 (E_RNA) where: Base-Base interactions energy: -237.160 where: short stacking energy: -113.634 Base-Backbone interact. energy: -0.667 local terms energy: -108.773338 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -28.295 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: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -316.821124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.821124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.932360 (E_RNA) where: Base-Base interactions energy: -206.271 where: short stacking energy: -93.633 Base-Backbone interact. energy: -0.199 local terms energy: -110.462029 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -18.359 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -304.658922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.658922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.974736 (E_RNA) where: Base-Base interactions energy: -199.610 where: short stacking energy: -98.396 Base-Backbone interact. energy: -0.152 local terms energy: -105.212687 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -23.510 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: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -300.523930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.523930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.542266 (E_RNA) where: Base-Base interactions energy: -203.521 where: short stacking energy: -94.486 Base-Backbone interact. energy: -0.109 local terms energy: -96.911849 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -25.830 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: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -219.438270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.438270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.471233 (E_RNA) where: Base-Base interactions energy: -138.121 where: short stacking energy: -75.892 Base-Backbone interact. energy: 0.851 local terms energy: -82.201712 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -11.301 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: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -222.757053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.757053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.847554 (E_RNA) where: Base-Base interactions energy: -126.157 where: short stacking energy: -63.457 Base-Backbone interact. energy: -1.357 local terms energy: -95.333052 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -14.906 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: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -197.067165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.067165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.224646 (E_RNA) where: Base-Base interactions energy: -118.711 where: short stacking energy: -70.762 Base-Backbone interact. energy: -0.172 local terms energy: -78.341035 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -8.210 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -388.088952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.088952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.330880 (E_RNA) where: Base-Base interactions energy: -255.820 where: short stacking energy: -119.739 Base-Backbone interact. energy: -0.962 local terms energy: -131.548829 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -355.348219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.348219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.348219 (E_RNA) where: Base-Base interactions energy: -243.630 where: short stacking energy: -113.931 Base-Backbone interact. energy: -0.535 local terms energy: -111.183256 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -26.328 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: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -375.648643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.648643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.824497 (E_RNA) where: Base-Base interactions energy: -262.353 where: short stacking energy: -114.422 Base-Backbone interact. energy: -1.033 local terms energy: -112.439203 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -29.611 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -319.269927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.269927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.565096 (E_RNA) where: Base-Base interactions energy: -204.793 where: short stacking energy: -106.291 Base-Backbone interact. energy: -0.188 local terms energy: -114.584186 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -27.559 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: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -318.101228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.101228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.146386 (E_RNA) where: Base-Base interactions energy: -213.631 where: short stacking energy: -99.182 Base-Backbone interact. energy: -0.635 local terms energy: -103.880560 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -20.920 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: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -324.048513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.048513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.150773 (E_RNA) where: Base-Base interactions energy: -214.583 where: short stacking energy: -102.084 Base-Backbone interact. energy: -0.348 local terms energy: -109.219637 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -24.978 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: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -314.308020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.308020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.370239 (E_RNA) where: Base-Base interactions energy: -216.801 where: short stacking energy: -108.048 Base-Backbone interact. energy: -1.102 local terms energy: -96.467510 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -24.188 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: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -229.526015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.526015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.689135 (E_RNA) where: Base-Base interactions energy: -146.616 where: short stacking energy: -80.088 Base-Backbone interact. energy: -0.310 local terms energy: -82.763293 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -14.217 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: 307 Temperature: 1.300000 Total energy: -266.999269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.999269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.677692 (E_RNA) where: Base-Base interactions energy: -176.267 where: short stacking energy: -84.510 Base-Backbone interact. energy: -0.495 local terms energy: -90.915901 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -18.341 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: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -194.403436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.403436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.567299 (E_RNA) where: Base-Base interactions energy: -106.546 where: short stacking energy: -56.502 Base-Backbone interact. energy: -0.201 local terms energy: -87.820341 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -12.201 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: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -397.405230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.405230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.405230 (E_RNA) where: Base-Base interactions energy: -271.096 where: short stacking energy: -124.737 Base-Backbone interact. energy: -0.898 local terms energy: -125.410696 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -31.384 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: 308 Temperature: 0.950000 Total energy: -347.180727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.180727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.218306 (E_RNA) where: Base-Base interactions energy: -226.828 where: short stacking energy: -106.843 Base-Backbone interact. energy: -0.548 local terms energy: -119.842477 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -23.774 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: 308 Temperature: 1.000000 Total energy: -371.237763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.237763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.338105 (E_RNA) where: Base-Base interactions energy: -251.148 where: short stacking energy: -108.480 Base-Backbone interact. energy: -0.506 local terms energy: -119.683747 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -28.231 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: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -325.574160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.574160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.698809 (E_RNA) where: Base-Base interactions energy: -217.179 where: short stacking energy: -103.360 Base-Backbone interact. energy: -0.916 local terms energy: -107.604070 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -24.905 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: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -328.430186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.430186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.452495 (E_RNA) where: Base-Base interactions energy: -224.357 where: short stacking energy: -103.837 Base-Backbone interact. energy: -0.827 local terms energy: -103.268554 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -25.685 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: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -313.243801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.243801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.461301 (E_RNA) where: Base-Base interactions energy: -205.356 where: short stacking energy: -100.250 Base-Backbone interact. energy: -1.038 local terms energy: -107.067335 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -22.764 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: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -307.463255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.463255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.503620 (E_RNA) where: Base-Base interactions energy: -206.096 where: short stacking energy: -103.046 Base-Backbone interact. energy: -0.003 local terms energy: -101.405278 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -23.556 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: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -213.647238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.647238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.884140 (E_RNA) where: Base-Base interactions energy: -128.556 where: short stacking energy: -69.611 Base-Backbone interact. energy: -0.161 local terms energy: -85.167645 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -17.990 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -198.325934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.325934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.673819 (E_RNA) where: Base-Base interactions energy: -116.433 where: short stacking energy: -60.797 Base-Backbone interact. energy: 0.089 local terms energy: -82.329829 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -9.555 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: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -274.427808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.427808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.669571 (E_RNA) where: Base-Base interactions energy: -188.660 where: short stacking energy: -90.200 Base-Backbone interact. energy: 1.146 local terms energy: -87.156000 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -19.435 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: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -386.796386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.796386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.812125 (E_RNA) where: Base-Base interactions energy: -262.565 where: short stacking energy: -117.607 Base-Backbone interact. energy: -1.366 local terms energy: -122.881109 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -30.385 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: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -353.870992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.870992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.892058 (E_RNA) where: Base-Base interactions energy: -230.821 where: short stacking energy: -117.251 Base-Backbone interact. energy: 0.579 local terms energy: -123.650097 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -31.681 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: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -348.395357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.395357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.449319 (E_RNA) where: Base-Base interactions energy: -222.831 where: short stacking energy: -112.542 Base-Backbone interact. energy: -2.121 local terms energy: -123.497286 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -27.622 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: 309 Temperature: 1.050000 Total energy: -325.885444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.885444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.885867 (E_RNA) where: Base-Base interactions energy: -220.210 where: short stacking energy: -111.246 Base-Backbone interact. energy: -0.433 local terms energy: -105.243297 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -26.513 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: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -324.150597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.150597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.306920 (E_RNA) where: Base-Base interactions energy: -214.414 where: short stacking energy: -101.502 Base-Backbone interact. energy: -1.642 local terms energy: -108.250214 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -24.644 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: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -325.610647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.610647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.891164 (E_RNA) where: Base-Base interactions energy: -214.283 where: short stacking energy: -105.370 Base-Backbone interact. energy: -1.062 local terms energy: -110.546012 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -27.580 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: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -306.448555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.448555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.473976 (E_RNA) where: Base-Base interactions energy: -203.125 where: short stacking energy: -95.850 Base-Backbone interact. energy: 1.464 local terms energy: -104.813084 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -22.969 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: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -212.199045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.199045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.291713 (E_RNA) where: Base-Base interactions energy: -125.323 where: short stacking energy: -70.744 Base-Backbone interact. energy: -0.291 local terms energy: -86.678066 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -9.523 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: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -214.491667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.491667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.777028 (E_RNA) where: Base-Base interactions energy: -122.800 where: short stacking energy: -56.322 Base-Backbone interact. energy: -0.123 local terms energy: -91.853923 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -10.556 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: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -262.519928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.519928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.624020 (E_RNA) where: Base-Base interactions energy: -177.254 where: short stacking energy: -80.844 Base-Backbone interact. energy: -0.951 local terms energy: -84.418618 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -17.683 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: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -391.402391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.402391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.554240 (E_RNA) where: Base-Base interactions energy: -263.098 where: short stacking energy: -121.301 Base-Backbone interact. energy: -0.981 local terms energy: -127.475618 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -30.714 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -359.931484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.931484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.966380 (E_RNA) where: Base-Base interactions energy: -241.757 where: short stacking energy: -109.239 Base-Backbone interact. energy: -0.494 local terms energy: -117.716092 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -27.794 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: 310 Temperature: 1.000000 Total energy: -329.983181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.983181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.231436 (E_RNA) where: Base-Base interactions energy: -211.242 where: short stacking energy: -100.643 Base-Backbone interact. energy: -0.408 local terms energy: -118.580965 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -27.049 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: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -331.599145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.599145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.775866 (E_RNA) where: Base-Base interactions energy: -231.578 where: short stacking energy: -104.031 Base-Backbone interact. energy: -1.171 local terms energy: -99.026225 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -21.793 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -339.702954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.702954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.822911 (E_RNA) where: Base-Base interactions energy: -223.463 where: short stacking energy: -106.483 Base-Backbone interact. energy: -0.319 local terms energy: -116.040458 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -27.180 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: 310 Temperature: 1.150000 Total energy: -316.960920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.960920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.148273 (E_RNA) where: Base-Base interactions energy: -207.795 where: short stacking energy: -101.432 Base-Backbone interact. energy: -0.090 local terms energy: -109.263700 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -28.052 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -304.326807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.326807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.576448 (E_RNA) where: Base-Base interactions energy: -209.065 where: short stacking energy: -90.620 Base-Backbone interact. energy: 1.257 local terms energy: -96.768278 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -23.694 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: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -207.493667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.493667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.617903 (E_RNA) where: Base-Base interactions energy: -117.702 where: short stacking energy: -62.378 Base-Backbone interact. energy: -0.394 local terms energy: -89.522392 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -17.089 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -269.732339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.732339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.966152 (E_RNA) where: Base-Base interactions energy: -191.214 where: short stacking energy: -92.101 Base-Backbone interact. energy: -0.666 local terms energy: -78.085873 where: bonds (distance) C4'-P energy: -10.557 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -19.504 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: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -200.663150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.663150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.779243 (E_RNA) where: Base-Base interactions energy: -111.342 where: short stacking energy: -51.866 Base-Backbone interact. energy: -0.160 local terms energy: -89.277343 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -394.085632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.085632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.118535 (E_RNA) where: Base-Base interactions energy: -260.010 where: short stacking energy: -114.441 Base-Backbone interact. energy: -1.081 local terms energy: -133.026631 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -35.447 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: 311 Temperature: 0.950000 Total energy: -350.956600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.956600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.956600 (E_RNA) where: Base-Base interactions energy: -227.655 where: short stacking energy: -109.238 Base-Backbone interact. energy: -1.890 local terms energy: -121.411381 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -28.309 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: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -332.852243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.852243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.942622 (E_RNA) where: Base-Base interactions energy: -212.259 where: short stacking energy: -101.986 Base-Backbone interact. energy: -0.049 local terms energy: -120.635503 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -334.099246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.099246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.321189 (E_RNA) where: Base-Base interactions energy: -216.079 where: short stacking energy: -111.057 Base-Backbone interact. energy: -0.844 local terms energy: -117.398153 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -24.516 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: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -327.374551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.374551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.431621 (E_RNA) where: Base-Base interactions energy: -210.599 where: short stacking energy: -99.918 Base-Backbone interact. energy: -0.945 local terms energy: -115.887647 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -24.531 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: 311 Temperature: 1.150000 Total energy: -323.918026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.918026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.976683 (E_RNA) where: Base-Base interactions energy: -210.102 where: short stacking energy: -101.307 Base-Backbone interact. energy: -0.014 local terms energy: -113.860372 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -25.432 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: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -327.314292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.314292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.481057 (E_RNA) where: Base-Base interactions energy: -219.233 where: short stacking energy: -113.834 Base-Backbone interact. energy: -0.981 local terms energy: -107.267375 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -28.419 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -269.633007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.633007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.693958 (E_RNA) where: Base-Base interactions energy: -176.458 where: short stacking energy: -81.858 Base-Backbone interact. energy: 1.467 local terms energy: -94.702796 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -17.767 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: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -208.812818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.812818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.354500 (E_RNA) where: Base-Base interactions energy: -124.850 where: short stacking energy: -74.271 Base-Backbone interact. energy: -0.558 local terms energy: -83.947086 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -13.125 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -197.859141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.859141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.859141 (E_RNA) where: Base-Base interactions energy: -110.091 where: short stacking energy: -60.622 Base-Backbone interact. energy: -0.568 local terms energy: -87.199986 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -13.620 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: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -386.313367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.313367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.398377 (E_RNA) where: Base-Base interactions energy: -267.884 where: short stacking energy: -115.401 Base-Backbone interact. energy: -0.445 local terms energy: -118.069374 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -345.745645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.745645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.882462 (E_RNA) where: Base-Base interactions energy: -221.851 where: short stacking energy: -107.016 Base-Backbone interact. energy: -2.038 local terms energy: -121.994157 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -30.864 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: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -344.555905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.555905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.569108 (E_RNA) where: Base-Base interactions energy: -228.306 where: short stacking energy: -104.385 Base-Backbone interact. energy: -0.585 local terms energy: -115.678107 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -22.929 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: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -310.242004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.242004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.254584 (E_RNA) where: Base-Base interactions energy: -207.507 where: short stacking energy: -99.169 Base-Backbone interact. energy: -0.357 local terms energy: -102.390187 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -20.323 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: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -321.913637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.913637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.919143 (E_RNA) where: Base-Base interactions energy: -208.743 where: short stacking energy: -95.963 Base-Backbone interact. energy: -0.574 local terms energy: -112.602937 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -28.014 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -323.781185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.781185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.803045 (E_RNA) where: Base-Base interactions energy: -210.305 where: short stacking energy: -105.534 Base-Backbone interact. energy: -1.842 local terms energy: -111.655424 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -27.287 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: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -338.102683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.102683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.297834 (E_RNA) where: Base-Base interactions energy: -216.612 where: short stacking energy: -105.378 Base-Backbone interact. energy: 2.743 local terms energy: -124.428818 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -30.770 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: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -275.086468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.086468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.137617 (E_RNA) where: Base-Base interactions energy: -181.460 where: short stacking energy: -78.750 Base-Backbone interact. energy: -1.309 local terms energy: -92.368571 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -17.264 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: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -201.089743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.089743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.259751 (E_RNA) where: Base-Base interactions energy: -124.069 where: short stacking energy: -68.455 Base-Backbone interact. energy: -0.207 local terms energy: -76.984102 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -8.531 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -195.556242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.556242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.646259 (E_RNA) where: Base-Base interactions energy: -110.488 where: short stacking energy: -48.877 Base-Backbone interact. energy: 0.173 local terms energy: -85.331196 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -11.046 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: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -386.434663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.434663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.434663 (E_RNA) where: Base-Base interactions energy: -269.273 where: short stacking energy: -113.040 Base-Backbone interact. energy: -0.234 local terms energy: -116.927806 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -31.501 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: 313 Temperature: 0.950000 Total energy: -357.858108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.858108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.884723 (E_RNA) where: Base-Base interactions energy: -231.375 where: short stacking energy: -115.028 Base-Backbone interact. energy: 0.319 local terms energy: -126.829306 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -30.252 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -328.285960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.285960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.574139 (E_RNA) where: Base-Base interactions energy: -206.494 where: short stacking energy: -104.484 Base-Backbone interact. energy: -1.025 local terms energy: -121.055886 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -326.993119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.993119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.060808 (E_RNA) where: Base-Base interactions energy: -212.994 where: short stacking energy: -104.506 Base-Backbone interact. energy: -1.945 local terms energy: -112.122265 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -24.123 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -318.977109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.977109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.348317 (E_RNA) where: Base-Base interactions energy: -211.908 where: short stacking energy: -106.580 Base-Backbone interact. energy: -1.234 local terms energy: -106.206637 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -22.730 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: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -303.494347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.494347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.650431 (E_RNA) where: Base-Base interactions energy: -198.758 where: short stacking energy: -79.391 Base-Backbone interact. energy: -0.658 local terms energy: -104.234601 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -14.826 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -305.464581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.464581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.539495 (E_RNA) where: Base-Base interactions energy: -194.225 where: short stacking energy: -86.280 Base-Backbone interact. energy: -0.090 local terms energy: -111.224878 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -20.370 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: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -300.682534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.682534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.837592 (E_RNA) where: Base-Base interactions energy: -196.185 where: short stacking energy: -93.970 Base-Backbone interact. energy: -1.333 local terms energy: -103.319552 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -20.000 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: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -210.233051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.233051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.611693 (E_RNA) where: Base-Base interactions energy: -113.893 where: short stacking energy: -64.995 Base-Backbone interact. energy: -0.465 local terms energy: -96.252962 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -14.180 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: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -202.720635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.720635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.915502 (E_RNA) where: Base-Base interactions energy: -124.318 where: short stacking energy: -66.858 Base-Backbone interact. energy: -0.825 local terms energy: -77.772935 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -4.179 tors. eta vs tors. theta energy: -13.675 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -394.173360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.173360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.213918 (E_RNA) where: Base-Base interactions energy: -272.905 where: short stacking energy: -128.517 Base-Backbone interact. energy: 0.130 local terms energy: -121.438357 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -31.951 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: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -355.931301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.931301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.069106 (E_RNA) where: Base-Base interactions energy: -236.526 where: short stacking energy: -116.136 Base-Backbone interact. energy: -2.606 local terms energy: -116.937331 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -31.354 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: 314 Temperature: 1.000000 Total energy: -339.891216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.891216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.897122 (E_RNA) where: Base-Base interactions energy: -224.061 where: short stacking energy: -116.288 Base-Backbone interact. energy: -0.259 local terms energy: -115.577857 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -28.295 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: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -310.730910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.730910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.971530 (E_RNA) where: Base-Base interactions energy: -191.233 where: short stacking energy: -102.681 Base-Backbone interact. energy: 0.603 local terms energy: -120.341452 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -29.164 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: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -323.854800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.854800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.882339 (E_RNA) where: Base-Base interactions energy: -219.073 where: short stacking energy: -99.874 Base-Backbone interact. energy: -0.510 local terms energy: -104.298991 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -23.497 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: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -308.551395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.551395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.721009 (E_RNA) where: Base-Base interactions energy: -204.679 where: short stacking energy: -102.354 Base-Backbone interact. energy: -0.353 local terms energy: -103.689466 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -24.417 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: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -310.896546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.896546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.029750 (E_RNA) where: Base-Base interactions energy: -205.421 where: short stacking energy: -102.360 Base-Backbone interact. energy: -1.173 local terms energy: -104.435412 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -28.712 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: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -300.701437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.701437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.818534 (E_RNA) where: Base-Base interactions energy: -198.586 where: short stacking energy: -86.245 Base-Backbone interact. energy: -0.450 local terms energy: -101.782533 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -19.730 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: 314 Temperature: 1.300000 Total energy: -205.796631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.796631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.021326 (E_RNA) where: Base-Base interactions energy: -127.972 where: short stacking energy: -69.059 Base-Backbone interact. energy: -1.266 local terms energy: -76.782472 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -11.294 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -12.032 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: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -201.567656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.567656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.567656 (E_RNA) where: Base-Base interactions energy: -116.338 where: short stacking energy: -68.578 Base-Backbone interact. energy: -0.227 local terms energy: -85.003381 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -13.760 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: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -389.933806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.933806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.946056 (E_RNA) where: Base-Base interactions energy: -263.572 where: short stacking energy: -117.481 Base-Backbone interact. energy: -0.330 local terms energy: -126.044400 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -33.757 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: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -356.702066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.702066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.872175 (E_RNA) where: Base-Base interactions energy: -236.744 where: short stacking energy: -105.969 Base-Backbone interact. energy: -2.531 local terms energy: -117.596914 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -26.081 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: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -367.395720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.395720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.399098 (E_RNA) where: Base-Base interactions energy: -245.497 where: short stacking energy: -112.825 Base-Backbone interact. energy: -0.332 local terms energy: -121.570475 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -324.802378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.802378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.811822 (E_RNA) where: Base-Base interactions energy: -216.724 where: short stacking energy: -97.150 Base-Backbone interact. energy: -0.080 local terms energy: -108.007772 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -25.536 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: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -333.886944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.886944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.899836 (E_RNA) where: Base-Base interactions energy: -222.487 where: short stacking energy: -108.605 Base-Backbone interact. energy: -0.694 local terms energy: -110.718669 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -27.147 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -331.574666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.574666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.898440 (E_RNA) where: Base-Base interactions energy: -213.250 where: short stacking energy: -93.687 Base-Backbone interact. energy: -0.180 local terms energy: -118.468704 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -28.499 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -304.272758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.272758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.281246 (E_RNA) where: Base-Base interactions energy: -202.225 where: short stacking energy: -94.612 Base-Backbone interact. energy: -0.310 local terms energy: -101.746370 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -21.655 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: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -290.727682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.727682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.407213 (E_RNA) where: Base-Base interactions energy: -200.902 where: short stacking energy: -88.070 Base-Backbone interact. energy: -1.643 local terms energy: -88.862214 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -19.870 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: 315 Temperature: 1.300000 Total energy: -235.293573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.293573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.420484 (E_RNA) where: Base-Base interactions energy: -144.692 where: short stacking energy: -74.193 Base-Backbone interact. energy: -0.663 local terms energy: -90.065800 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -16.443 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: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -204.848250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.848250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.981243 (E_RNA) where: Base-Base interactions energy: -119.467 where: short stacking energy: -65.832 Base-Backbone interact. energy: -0.187 local terms energy: -85.327772 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -8.754 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: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -388.692376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.692376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.781342 (E_RNA) where: Base-Base interactions energy: -265.105 where: short stacking energy: -119.114 Base-Backbone interact. energy: -1.803 local terms energy: -121.873656 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -32.212 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: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -355.298509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.298509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.486320 (E_RNA) where: Base-Base interactions energy: -235.516 where: short stacking energy: -114.924 Base-Backbone interact. energy: -0.776 local terms energy: -119.194369 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -341.736808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.736808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.856245 (E_RNA) where: Base-Base interactions energy: -220.128 where: short stacking energy: -89.840 Base-Backbone interact. energy: -1.818 local terms energy: -119.909656 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -27.888 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -348.559157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.559157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.560623 (E_RNA) where: Base-Base interactions energy: -231.151 where: short stacking energy: -104.906 Base-Backbone interact. energy: -0.909 local terms energy: -116.500304 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -28.635 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: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -321.868121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.868121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.880412 (E_RNA) where: Base-Base interactions energy: -215.745 where: short stacking energy: -101.951 Base-Backbone interact. energy: -0.525 local terms energy: -105.610370 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -25.117 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: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -315.220352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.220352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.281497 (E_RNA) where: Base-Base interactions energy: -205.962 where: short stacking energy: -92.074 Base-Backbone interact. energy: -1.859 local terms energy: -107.461268 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -23.552 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: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -287.116501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.116501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.133371 (E_RNA) where: Base-Base interactions energy: -190.488 where: short stacking energy: -90.033 Base-Backbone interact. energy: -0.414 local terms energy: -96.231864 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -21.553 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: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -288.834228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.834228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.845698 (E_RNA) where: Base-Base interactions energy: -191.962 where: short stacking energy: -88.127 Base-Backbone interact. energy: -1.203 local terms energy: -95.679815 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -19.827 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: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -217.059846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.059846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.172886 (E_RNA) where: Base-Base interactions energy: -133.678 where: short stacking energy: -83.006 Base-Backbone interact. energy: -0.637 local terms energy: -82.858708 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -14.703 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: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -201.133955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.133955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.249076 (E_RNA) where: Base-Base interactions energy: -125.015 where: short stacking energy: -67.809 Base-Backbone interact. energy: -0.112 local terms energy: -76.121333 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -14.373 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: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -388.237248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.237248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.325627 (E_RNA) where: Base-Base interactions energy: -264.594 where: short stacking energy: -118.740 Base-Backbone interact. energy: -1.409 local terms energy: -122.323138 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -349.147205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.147205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.157738 (E_RNA) where: Base-Base interactions energy: -230.144 where: short stacking energy: -112.879 Base-Backbone interact. energy: -0.642 local terms energy: -118.371321 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -32.415 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: 317 Temperature: 1.000000 Total energy: -345.053915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.053915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.063447 (E_RNA) where: Base-Base interactions energy: -223.042 where: short stacking energy: -104.384 Base-Backbone interact. energy: -1.340 local terms energy: -120.681500 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -29.729 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: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -340.369825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.369825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.429428 (E_RNA) where: Base-Base interactions energy: -219.784 where: short stacking energy: -110.010 Base-Backbone interact. energy: -0.180 local terms energy: -120.465799 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -33.046 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: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -327.806136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.806136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.906943 (E_RNA) where: Base-Base interactions energy: -219.875 where: short stacking energy: -114.700 Base-Backbone interact. energy: -0.221 local terms energy: -107.811486 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -26.128 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: 317 Temperature: 1.150000 Total energy: -318.528439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.528439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.628409 (E_RNA) where: Base-Base interactions energy: -207.732 where: short stacking energy: -97.226 Base-Backbone interact. energy: -0.490 local terms energy: -110.406357 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -22.619 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: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -305.579625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.579625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.605501 (E_RNA) where: Base-Base interactions energy: -205.901 where: short stacking energy: -98.388 Base-Backbone interact. energy: -0.461 local terms energy: -99.243383 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -21.291 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: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -280.454568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.454568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.494848 (E_RNA) where: Base-Base interactions energy: -188.575 where: short stacking energy: -83.847 Base-Backbone interact. energy: -0.367 local terms energy: -91.552245 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -15.615 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: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -200.569209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.569209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.789059 (E_RNA) where: Base-Base interactions energy: -125.266 where: short stacking energy: -66.216 Base-Backbone interact. energy: -0.568 local terms energy: -74.955110 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -9.521 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -196.849756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.849756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.895209 (E_RNA) where: Base-Base interactions energy: -123.744 where: short stacking energy: -64.653 Base-Backbone interact. energy: 0.366 local terms energy: -73.516489 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -4.912 tors. eta vs tors. theta energy: -9.915 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: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -359.925920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.925920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.075994 (E_RNA) where: Base-Base interactions energy: -238.140 where: short stacking energy: -113.529 Base-Backbone interact. energy: -0.713 local terms energy: -121.222974 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -32.813 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: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -387.003692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.003692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.104732 (E_RNA) where: Base-Base interactions energy: -257.970 where: short stacking energy: -123.916 Base-Backbone interact. energy: -1.924 local terms energy: -127.210784 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -34.813 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: 318 Temperature: 1.000000 Total energy: -380.434535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.434535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.732894 (E_RNA) where: Base-Base interactions energy: -262.124 where: short stacking energy: -113.576 Base-Backbone interact. energy: -0.361 local terms energy: -118.247723 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -330.469284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.469284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.512515 (E_RNA) where: Base-Base interactions energy: -217.033 where: short stacking energy: -103.034 Base-Backbone interact. energy: -0.704 local terms energy: -112.774660 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -20.485 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: 318 Temperature: 1.100000 Total energy: -329.813155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.813155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.087574 (E_RNA) where: Base-Base interactions energy: -226.237 where: short stacking energy: -112.438 Base-Backbone interact. energy: -0.120 local terms energy: -103.730482 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -27.275 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -317.584207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.584207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.721103 (E_RNA) where: Base-Base interactions energy: -211.031 where: short stacking energy: -101.689 Base-Backbone interact. energy: -1.278 local terms energy: -105.411259 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -22.896 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -296.806913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.806913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.908595 (E_RNA) where: Base-Base interactions energy: -199.055 where: short stacking energy: -91.977 Base-Backbone interact. energy: -0.265 local terms energy: -97.588033 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -17.927 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: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -302.592453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.592453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.666354 (E_RNA) where: Base-Base interactions energy: -197.618 where: short stacking energy: -89.872 Base-Backbone interact. energy: -1.549 local terms energy: -103.499641 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -20.934 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: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -215.960766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.960766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.970970 (E_RNA) where: Base-Base interactions energy: -125.013 where: short stacking energy: -75.604 Base-Backbone interact. energy: -1.102 local terms energy: -89.855954 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -15.036 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: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -185.647186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.647186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.647186 (E_RNA) where: Base-Base interactions energy: -111.537 where: short stacking energy: -61.089 Base-Backbone interact. energy: -0.251 local terms energy: -73.859180 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -7.860 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: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -354.080590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.080590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.117925 (E_RNA) where: Base-Base interactions energy: -225.197 where: short stacking energy: -118.043 Base-Backbone interact. energy: -0.030 local terms energy: -128.891401 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -35.293 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: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -376.972339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.972339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.171097 (E_RNA) where: Base-Base interactions energy: -262.985 where: short stacking energy: -116.670 Base-Backbone interact. energy: -0.652 local terms energy: -113.533186 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -29.137 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: 319 Temperature: 1.000000 Total energy: -373.708774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.708774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.708774 (E_RNA) where: Base-Base interactions energy: -262.058 where: short stacking energy: -110.274 Base-Backbone interact. energy: -1.588 local terms energy: -110.062879 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -27.473 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: 319 Temperature: 1.050000 Total energy: -334.600329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.600329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.645236 (E_RNA) where: Base-Base interactions energy: -216.938 where: short stacking energy: -107.251 Base-Backbone interact. energy: -0.887 local terms energy: -116.820247 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -25.775 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: 319 Temperature: 1.100000 Total energy: -344.912246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.912246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.922637 (E_RNA) where: Base-Base interactions energy: -232.735 where: short stacking energy: -126.752 Base-Backbone interact. energy: -0.107 local terms energy: -112.080762 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -30.893 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: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -304.949603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.949603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.134523 (E_RNA) where: Base-Base interactions energy: -201.278 where: short stacking energy: -89.925 Base-Backbone interact. energy: -1.034 local terms energy: -102.822477 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -22.962 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: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -311.619770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.619770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.754592 (E_RNA) where: Base-Base interactions energy: -199.727 where: short stacking energy: -93.464 Base-Backbone interact. energy: -1.273 local terms energy: -110.754687 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -22.420 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -307.486251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.486251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.486251 (E_RNA) where: Base-Base interactions energy: -197.577 where: short stacking energy: -93.941 Base-Backbone interact. energy: -1.428 local terms energy: -108.481641 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -26.383 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: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -212.268905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.268905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.285909 (E_RNA) where: Base-Base interactions energy: -112.454 where: short stacking energy: -60.537 Base-Backbone interact. energy: -0.141 local terms energy: -99.690756 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -13.464 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: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -200.944641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.944641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.992613 (E_RNA) where: Base-Base interactions energy: -121.505 where: short stacking energy: -69.830 Base-Backbone interact. energy: -1.427 local terms energy: -78.060478 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -8.002 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: 320 Temperature: 0.900000 Total energy: -374.504927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.504927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.504927 (E_RNA) where: Base-Base interactions energy: -251.998 where: short stacking energy: -109.851 Base-Backbone interact. energy: -1.294 local terms energy: -121.213261 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -29.805 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: 320 Temperature: 0.950000 Total energy: -358.758749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.758749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.791487 (E_RNA) where: Base-Base interactions energy: -231.650 where: short stacking energy: -108.562 Base-Backbone interact. energy: -2.482 local terms energy: -124.659035 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -29.568 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: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -373.602028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.602028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.787165 (E_RNA) where: Base-Base interactions energy: -256.057 where: short stacking energy: -112.196 Base-Backbone interact. energy: -1.740 local terms energy: -115.990203 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -27.766 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: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -333.837395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.837395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.901010 (E_RNA) where: Base-Base interactions energy: -217.539 where: short stacking energy: -101.584 Base-Backbone interact. energy: -0.163 local terms energy: -116.198332 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -28.252 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: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -325.503853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.503853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.513554 (E_RNA) where: Base-Base interactions energy: -219.949 where: short stacking energy: -98.885 Base-Backbone interact. energy: -1.045 local terms energy: -104.519827 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -24.556 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: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -335.011377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.011377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.065498 (E_RNA) where: Base-Base interactions energy: -222.683 where: short stacking energy: -103.788 Base-Backbone interact. energy: -0.717 local terms energy: -111.664900 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -28.731 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -319.718953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.718953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.049589 (E_RNA) where: Base-Base interactions energy: -222.649 where: short stacking energy: -114.910 Base-Backbone interact. energy: -0.531 local terms energy: -96.869282 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -307.169135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.169135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.268063 (E_RNA) where: Base-Base interactions energy: -199.175 where: short stacking energy: -95.995 Base-Backbone interact. energy: 0.531 local terms energy: -108.624464 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -22.127 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: 320 Temperature: 1.300000 Total energy: -214.175042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.175042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.333686 (E_RNA) where: Base-Base interactions energy: -118.090 where: short stacking energy: -68.792 Base-Backbone interact. energy: 0.080 local terms energy: -96.323539 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -11.415 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -205.927235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.927235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.093793 (E_RNA) where: Base-Base interactions energy: -117.616 where: short stacking energy: -56.036 Base-Backbone interact. energy: 0.498 local terms energy: -88.975531 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -12.941 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: 321 Temperature: 0.900000 Total energy: -394.870476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.870476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.906178 (E_RNA) where: Base-Base interactions energy: -264.450 where: short stacking energy: -122.312 Base-Backbone interact. energy: -1.330 local terms energy: -129.126711 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -32.348 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: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -377.553659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.553659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.621034 (E_RNA) where: Base-Base interactions energy: -255.096 where: short stacking energy: -120.213 Base-Backbone interact. energy: -1.751 local terms energy: -120.774813 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -30.284 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: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -358.381127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.381127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.384897 (E_RNA) where: Base-Base interactions energy: -237.488 where: short stacking energy: -122.856 Base-Backbone interact. energy: -0.402 local terms energy: -120.493981 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -29.466 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: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -346.402827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.402827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.476892 (E_RNA) where: Base-Base interactions energy: -243.759 where: short stacking energy: -106.389 Base-Backbone interact. energy: -0.707 local terms energy: -102.010987 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -23.759 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: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -316.790559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.790559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.848884 (E_RNA) where: Base-Base interactions energy: -211.196 where: short stacking energy: -100.577 Base-Backbone interact. energy: -0.071 local terms energy: -105.582314 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -27.589 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: 321 Temperature: 1.150000 Total energy: -334.650079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.650079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.692056 (E_RNA) where: Base-Base interactions energy: -218.759 where: short stacking energy: -105.500 Base-Backbone interact. energy: -1.041 local terms energy: -114.891220 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -28.286 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: 321 Temperature: 1.200000 Total energy: -318.064098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.064098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.101350 (E_RNA) where: Base-Base interactions energy: -211.603 where: short stacking energy: -100.445 Base-Backbone interact. energy: 0.017 local terms energy: -106.514911 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -29.604 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: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -296.277752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.277752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.368604 (E_RNA) where: Base-Base interactions energy: -200.778 where: short stacking energy: -90.627 Base-Backbone interact. energy: -0.324 local terms energy: -95.266845 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -17.869 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: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -208.513938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.513938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.605667 (E_RNA) where: Base-Base interactions energy: -123.814 where: short stacking energy: -68.655 Base-Backbone interact. energy: 0.299 local terms energy: -85.090979 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -10.359 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: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -196.665254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.665254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.049788 (E_RNA) where: Base-Base interactions energy: -111.900 where: short stacking energy: -61.323 Base-Backbone interact. energy: -1.555 local terms energy: -83.594314 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -14.884 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: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -391.777718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.777718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.848106 (E_RNA) where: Base-Base interactions energy: -267.736 where: short stacking energy: -117.723 Base-Backbone interact. energy: -0.550 local terms energy: -123.562059 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -28.686 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: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -376.816625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.816625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.895725 (E_RNA) where: Base-Base interactions energy: -256.221 where: short stacking energy: -114.219 Base-Backbone interact. energy: -0.141 local terms energy: -120.534272 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -25.869 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: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -352.866572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.866572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.896475 (E_RNA) where: Base-Base interactions energy: -234.015 where: short stacking energy: -116.876 Base-Backbone interact. energy: -0.804 local terms energy: -118.078274 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -31.192 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -354.181381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.181381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.464632 (E_RNA) where: Base-Base interactions energy: -235.015 where: short stacking energy: -118.061 Base-Backbone interact. energy: -0.198 local terms energy: -119.251413 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -27.920 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: 322 Temperature: 1.100000 Total energy: -334.043971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.043971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.073471 (E_RNA) where: Base-Base interactions energy: -223.119 where: short stacking energy: -108.874 Base-Backbone interact. energy: -0.073 local terms energy: -110.882043 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -23.480 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: 322 Temperature: 1.150000 Total energy: -322.408359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.408359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.446161 (E_RNA) where: Base-Base interactions energy: -211.395 where: short stacking energy: -94.198 Base-Backbone interact. energy: -1.801 local terms energy: -109.250090 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -22.688 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -318.818399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.818399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.918301 (E_RNA) where: Base-Base interactions energy: -215.942 where: short stacking energy: -105.113 Base-Backbone interact. energy: -0.462 local terms energy: -102.513910 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -20.606 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: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -269.341811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.341811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.465063 (E_RNA) where: Base-Base interactions energy: -179.253 where: short stacking energy: -77.250 Base-Backbone interact. energy: -0.051 local terms energy: -90.160604 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -13.582 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: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -223.549553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.549553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.182751 (E_RNA) where: Base-Base interactions energy: -142.932 where: short stacking energy: -67.247 Base-Backbone interact. energy: 0.634 local terms energy: -81.885172 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -9.861 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: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -196.917209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.917209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.089859 (E_RNA) where: Base-Base interactions energy: -114.063 where: short stacking energy: -64.809 Base-Backbone interact. energy: -0.376 local terms energy: -82.651339 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -13.344 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: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -390.923761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.923761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.941701 (E_RNA) where: Base-Base interactions energy: -274.145 where: short stacking energy: -121.683 Base-Backbone interact. energy: -0.705 local terms energy: -116.092159 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -30.762 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: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -379.940463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.940463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.169719 (E_RNA) where: Base-Base interactions energy: -259.412 where: short stacking energy: -118.929 Base-Backbone interact. energy: -0.422 local terms energy: -120.335710 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -28.885 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: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -355.376340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.376340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.442339 (E_RNA) where: Base-Base interactions energy: -234.271 where: short stacking energy: -121.458 Base-Backbone interact. energy: -1.500 local terms energy: -119.672155 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -32.038 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: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -324.150612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.150612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.303731 (E_RNA) where: Base-Base interactions energy: -214.570 where: short stacking energy: -102.265 Base-Backbone interact. energy: -0.401 local terms energy: -109.333005 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -22.273 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: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -352.653194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.653194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.776515 (E_RNA) where: Base-Base interactions energy: -239.315 where: short stacking energy: -101.301 Base-Backbone interact. energy: -1.500 local terms energy: -111.961681 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -26.592 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -332.528385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.528385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.756263 (E_RNA) where: Base-Base interactions energy: -220.680 where: short stacking energy: -107.449 Base-Backbone interact. energy: -1.736 local terms energy: -110.340193 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -25.804 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: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -321.802447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.802447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.866386 (E_RNA) where: Base-Base interactions energy: -223.570 where: short stacking energy: -110.279 Base-Backbone interact. energy: 1.354 local terms energy: -99.650223 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -22.891 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: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -239.314632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.314632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.576247 (E_RNA) where: Base-Base interactions energy: -153.912 where: short stacking energy: -65.229 Base-Backbone interact. energy: -0.659 local terms energy: -85.005885 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -14.624 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: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -274.276877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.276877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.532026 (E_RNA) where: Base-Base interactions energy: -183.999 where: short stacking energy: -82.124 Base-Backbone interact. energy: 0.669 local terms energy: -91.201971 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -14.190 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: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -206.761668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.761668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.957173 (E_RNA) where: Base-Base interactions energy: -121.805 where: short stacking energy: -70.072 Base-Backbone interact. energy: 0.342 local terms energy: -85.493984 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -9.030 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: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -388.572181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.572181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.572181 (E_RNA) where: Base-Base interactions energy: -264.857 where: short stacking energy: -121.039 Base-Backbone interact. energy: -0.227 local terms energy: -123.489042 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -31.151 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: 324 Temperature: 0.950000 Total energy: -378.791446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.791446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.791446 (E_RNA) where: Base-Base interactions energy: -256.148 where: short stacking energy: -110.496 Base-Backbone interact. energy: -2.183 local terms energy: -120.459761 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -25.026 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: 324 Temperature: 1.000000 Total energy: -341.227130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.227130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.494592 (E_RNA) where: Base-Base interactions energy: -217.149 where: short stacking energy: -110.225 Base-Backbone interact. energy: 0.271 local terms energy: -124.616666 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -27.372 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: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -345.067341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.067341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.231451 (E_RNA) where: Base-Base interactions energy: -226.702 where: short stacking energy: -115.527 Base-Backbone interact. energy: -0.097 local terms energy: -118.431965 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -29.965 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -338.511511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.511511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.574484 (E_RNA) where: Base-Base interactions energy: -235.553 where: short stacking energy: -113.776 Base-Backbone interact. energy: -0.372 local terms energy: -102.648828 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -27.513 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: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -322.315935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.315935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.323026 (E_RNA) where: Base-Base interactions energy: -223.705 where: short stacking energy: -102.884 Base-Backbone interact. energy: -0.455 local terms energy: -98.162413 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -26.831 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: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -293.417242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.417242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.767668 (E_RNA) where: Base-Base interactions energy: -186.913 where: short stacking energy: -104.200 Base-Backbone interact. energy: -0.095 local terms energy: -106.759522 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -25.304 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -221.816786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.816786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.947177 (E_RNA) where: Base-Base interactions energy: -135.403 where: short stacking energy: -77.229 Base-Backbone interact. energy: -0.625 local terms energy: -85.919173 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -12.104 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: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -224.941312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.941312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.103568 (E_RNA) where: Base-Base interactions energy: -131.511 where: short stacking energy: -69.353 Base-Backbone interact. energy: 1.182 local terms energy: -94.774368 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -15.194 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: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -204.137972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.137972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.337939 (E_RNA) where: Base-Base interactions energy: -123.727 where: short stacking energy: -57.612 Base-Backbone interact. energy: -0.008 local terms energy: -80.602961 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -14.565 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: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -390.712924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.712924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.833910 (E_RNA) where: Base-Base interactions energy: -270.154 where: short stacking energy: -125.060 Base-Backbone interact. energy: -1.151 local terms energy: -119.528891 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -32.283 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: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -355.030254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.030254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.144449 (E_RNA) where: Base-Base interactions energy: -231.400 where: short stacking energy: -117.559 Base-Backbone interact. energy: -0.753 local terms energy: -122.991762 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -30.761 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: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -363.774412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.774412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.945828 (E_RNA) where: Base-Base interactions energy: -246.062 where: short stacking energy: -112.719 Base-Backbone interact. energy: -1.246 local terms energy: -116.637405 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -29.398 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: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -342.559569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.559569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.619905 (E_RNA) where: Base-Base interactions energy: -221.763 where: short stacking energy: -98.991 Base-Backbone interact. energy: -0.329 local terms energy: -120.528329 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -23.156 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: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -329.965991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.965991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.966027 (E_RNA) where: Base-Base interactions energy: -231.597 where: short stacking energy: -113.349 Base-Backbone interact. energy: -0.026 local terms energy: -98.342447 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -25.810 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: 325 Temperature: 1.150000 Total energy: -310.250776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.250776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.337461 (E_RNA) where: Base-Base interactions energy: -203.271 where: short stacking energy: -89.969 Base-Backbone interact. energy: 0.053 local terms energy: -107.119328 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -17.464 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: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -301.090052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.090052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.090052 (E_RNA) where: Base-Base interactions energy: -198.240 where: short stacking energy: -88.630 Base-Backbone interact. energy: -1.156 local terms energy: -101.694354 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -21.105 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: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -220.050498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.050498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.102467 (E_RNA) where: Base-Base interactions energy: -130.726 where: short stacking energy: -65.024 Base-Backbone interact. energy: -1.383 local terms energy: -87.994088 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -10.606 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: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -223.642968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.642968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.653417 (E_RNA) where: Base-Base interactions energy: -130.745 where: short stacking energy: -72.333 Base-Backbone interact. energy: 0.130 local terms energy: -93.038442 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -16.772 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: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -213.076045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.076045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.087307 (E_RNA) where: Base-Base interactions energy: -128.086 where: short stacking energy: -63.454 Base-Backbone interact. energy: -0.080 local terms energy: -84.920904 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -10.167 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: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -363.105523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.105523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.143192 (E_RNA) where: Base-Base interactions energy: -236.166 where: short stacking energy: -124.920 Base-Backbone interact. energy: -0.260 local terms energy: -126.716806 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -32.598 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: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -382.150481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.150481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.220943 (E_RNA) where: Base-Base interactions energy: -262.737 where: short stacking energy: -123.694 Base-Backbone interact. energy: -0.394 local terms energy: -119.090284 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -32.462 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: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -371.421477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.421477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.459671 (E_RNA) where: Base-Base interactions energy: -249.980 where: short stacking energy: -111.436 Base-Backbone interact. energy: 0.116 local terms energy: -121.595481 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -27.969 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: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -347.114843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.114843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.230544 (E_RNA) where: Base-Base interactions energy: -229.330 where: short stacking energy: -108.840 Base-Backbone interact. energy: -0.746 local terms energy: -117.155192 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -26.397 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: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -330.354122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.354122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.592197 (E_RNA) where: Base-Base interactions energy: -217.053 where: short stacking energy: -99.218 Base-Backbone interact. energy: -0.435 local terms energy: -113.104081 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -27.302 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: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -282.836003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.836003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.152015 (E_RNA) where: Base-Base interactions energy: -187.163 where: short stacking energy: -94.032 Base-Backbone interact. energy: -0.012 local terms energy: -97.977090 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -19.780 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -234.413784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.413784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.451539 (E_RNA) where: Base-Base interactions energy: -129.716 where: short stacking energy: -82.280 Base-Backbone interact. energy: -0.033 local terms energy: -104.702827 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -22.879 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: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -262.908677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.908677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.110336 (E_RNA) where: Base-Base interactions energy: -176.683 where: short stacking energy: -81.473 Base-Backbone interact. energy: -0.157 local terms energy: -86.270392 where: bonds (distance) C4'-P energy: -9.041 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -17.905 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -220.470171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.470171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.572642 (E_RNA) where: Base-Base interactions energy: -129.868 where: short stacking energy: -74.819 Base-Backbone interact. energy: -0.120 local terms energy: -90.584211 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -20.004 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: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -212.591148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.591148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.646018 (E_RNA) where: Base-Base interactions energy: -132.026 where: short stacking energy: -70.416 Base-Backbone interact. energy: -0.548 local terms energy: -80.072004 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -17.461 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -355.785660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.785660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.785660 (E_RNA) where: Base-Base interactions energy: -234.330 where: short stacking energy: -115.912 Base-Backbone interact. energy: -0.475 local terms energy: -120.981076 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -28.105 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: 327 Temperature: 0.950000 Total energy: -387.885903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.885903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.944654 (E_RNA) where: Base-Base interactions energy: -257.807 where: short stacking energy: -119.366 Base-Backbone interact. energy: -2.585 local terms energy: -127.552384 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -33.333 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: 327 Temperature: 1.000000 Total energy: -376.697287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.697287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.729981 (E_RNA) where: Base-Base interactions energy: -261.401 where: short stacking energy: -111.707 Base-Backbone interact. energy: 0.165 local terms energy: -115.493594 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -27.105 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: 327 Temperature: 1.050000 Total energy: -344.244630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.244630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.283105 (E_RNA) where: Base-Base interactions energy: -228.690 where: short stacking energy: -111.781 Base-Backbone interact. energy: -0.078 local terms energy: -115.515608 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -30.226 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: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -332.424778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.424778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.589400 (E_RNA) where: Base-Base interactions energy: -214.915 where: short stacking energy: -98.193 Base-Backbone interact. energy: -0.194 local terms energy: -117.480515 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -28.639 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -246.859960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.859960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.976242 (E_RNA) where: Base-Base interactions energy: -140.747 where: short stacking energy: -81.395 Base-Backbone interact. energy: -0.097 local terms energy: -106.132380 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -24.438 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: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -300.347971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.347971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.376691 (E_RNA) where: Base-Base interactions energy: -192.293 where: short stacking energy: -89.711 Base-Backbone interact. energy: -0.767 local terms energy: -107.316979 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -24.004 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: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -309.641170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.641170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.694016 (E_RNA) where: Base-Base interactions energy: -206.895 where: short stacking energy: -88.819 Base-Backbone interact. energy: -1.000 local terms energy: -101.798407 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -22.195 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: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -216.621204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.621204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.877319 (E_RNA) where: Base-Base interactions energy: -122.574 where: short stacking energy: -68.642 Base-Backbone interact. energy: -0.222 local terms energy: -94.081160 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -20.576 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: 327 Temperature: 1.350000 Total energy: -196.505183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.505183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.580553 (E_RNA) where: Base-Base interactions energy: -123.940 where: short stacking energy: -69.489 Base-Backbone interact. energy: -3.070 local terms energy: -69.570263 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -10.824 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: 328 Temperature: 0.900000 Total energy: -390.142784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.142784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.189098 (E_RNA) where: Base-Base interactions energy: -260.734 where: short stacking energy: -123.851 Base-Backbone interact. energy: -0.408 local terms energy: -129.047329 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -33.925 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: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -350.931805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.931805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.952238 (E_RNA) where: Base-Base interactions energy: -224.998 where: short stacking energy: -115.831 Base-Backbone interact. energy: -0.515 local terms energy: -125.438697 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -32.638 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: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -363.919972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.919972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.919972 (E_RNA) where: Base-Base interactions energy: -251.666 where: short stacking energy: -112.815 Base-Backbone interact. energy: -0.736 local terms energy: -111.517474 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -28.329 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: 328 Temperature: 1.050000 Total energy: -341.812481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.812481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.981641 (E_RNA) where: Base-Base interactions energy: -227.529 where: short stacking energy: -114.141 Base-Backbone interact. energy: 0.374 local terms energy: -114.827270 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -29.697 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: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -327.070401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.070401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.143379 (E_RNA) where: Base-Base interactions energy: -214.234 where: short stacking energy: -101.409 Base-Backbone interact. energy: 0.019 local terms energy: -112.928377 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -240.742318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.742318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.748781 (E_RNA) where: Base-Base interactions energy: -139.406 where: short stacking energy: -75.302 Base-Backbone interact. energy: -0.189 local terms energy: -101.154017 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -15.703 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -318.775527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.775527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.020469 (E_RNA) where: Base-Base interactions energy: -210.018 where: short stacking energy: -100.884 Base-Backbone interact. energy: -1.446 local terms energy: -107.557064 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -30.343 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -305.068373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.068373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.096831 (E_RNA) where: Base-Base interactions energy: -206.649 where: short stacking energy: -99.071 Base-Backbone interact. energy: -0.198 local terms energy: -98.250360 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -23.751 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: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -220.010826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.010826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.072046 (E_RNA) where: Base-Base interactions energy: -135.144 where: short stacking energy: -74.462 Base-Backbone interact. energy: -0.309 local terms energy: -84.618776 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -13.518 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: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -197.693614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.693614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.863972 (E_RNA) where: Base-Base interactions energy: -117.182 where: short stacking energy: -66.304 Base-Backbone interact. energy: 1.123 local terms energy: -81.805784 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -8.688 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: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -394.415226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.415226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.531114 (E_RNA) where: Base-Base interactions energy: -269.666 where: short stacking energy: -127.257 Base-Backbone interact. energy: -1.389 local terms energy: -123.476039 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -366.981003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.981003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.224152 (E_RNA) where: Base-Base interactions energy: -249.649 where: short stacking energy: -109.874 Base-Backbone interact. energy: -0.760 local terms energy: -116.815128 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -28.105 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: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -344.206640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.206640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.230170 (E_RNA) where: Base-Base interactions energy: -230.653 where: short stacking energy: -107.121 Base-Backbone interact. energy: -0.303 local terms energy: -113.274045 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -27.198 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: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -336.147076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.147076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.178684 (E_RNA) where: Base-Base interactions energy: -225.326 where: short stacking energy: -107.555 Base-Backbone interact. energy: -1.626 local terms energy: -109.226766 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -24.515 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: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -326.609332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.609332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.968477 (E_RNA) where: Base-Base interactions energy: -214.277 where: short stacking energy: -104.189 Base-Backbone interact. energy: -0.743 local terms energy: -111.948633 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -28.733 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: 329 Temperature: 1.150000 Total energy: -300.185502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.185502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.314985 (E_RNA) where: Base-Base interactions energy: -199.674 where: short stacking energy: -95.572 Base-Backbone interact. energy: -0.552 local terms energy: -100.088984 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -17.412 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: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -227.823452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.823452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.906287 (E_RNA) where: Base-Base interactions energy: -125.580 where: short stacking energy: -74.842 Base-Backbone interact. energy: -0.561 local terms energy: -101.765689 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -15.551 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: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -283.946749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.946749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.409699 (E_RNA) where: Base-Base interactions energy: -182.366 where: short stacking energy: -86.500 Base-Backbone interact. energy: -1.601 local terms energy: -100.442483 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -21.952 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: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -223.572374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.572374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.901546 (E_RNA) where: Base-Base interactions energy: -128.992 where: short stacking energy: -77.712 Base-Backbone interact. energy: -0.049 local terms energy: -94.860806 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -24.751 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: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -201.999361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.999361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.018973 (E_RNA) where: Base-Base interactions energy: -125.862 where: short stacking energy: -66.425 Base-Backbone interact. energy: -1.589 local terms energy: -74.568043 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -7.054 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -10.815 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: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -373.317564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.317564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.508827 (E_RNA) where: Base-Base interactions energy: -252.163 where: short stacking energy: -96.812 Base-Backbone interact. energy: -0.402 local terms energy: -120.943532 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -28.159 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: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -392.490819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.490819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.490819 (E_RNA) where: Base-Base interactions energy: -268.468 where: short stacking energy: -127.753 Base-Backbone interact. energy: 0.568 local terms energy: -124.590503 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -330.790756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.790756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.825643 (E_RNA) where: Base-Base interactions energy: -215.189 where: short stacking energy: -101.657 Base-Backbone interact. energy: -0.879 local terms energy: -114.757657 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -336.600377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.600377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.658239 (E_RNA) where: Base-Base interactions energy: -222.479 where: short stacking energy: -121.125 Base-Backbone interact. energy: -0.086 local terms energy: -114.093050 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -28.973 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: 330 Temperature: 1.100000 Total energy: -312.225882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.225882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.363259 (E_RNA) where: Base-Base interactions energy: -214.883 where: short stacking energy: -104.893 Base-Backbone interact. energy: -0.372 local terms energy: -97.107729 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -315.539732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.539732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.569662 (E_RNA) where: Base-Base interactions energy: -216.785 where: short stacking energy: -91.265 Base-Backbone interact. energy: -0.189 local terms energy: -98.596066 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -24.724 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: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -302.453039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.453039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.462771 (E_RNA) where: Base-Base interactions energy: -207.312 where: short stacking energy: -91.361 Base-Backbone interact. energy: 1.828 local terms energy: -96.978367 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -18.065 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: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -230.718069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.718069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.747172 (E_RNA) where: Base-Base interactions energy: -137.868 where: short stacking energy: -72.776 Base-Backbone interact. energy: -1.170 local terms energy: -91.709061 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -5.234 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: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -230.903879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.903879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.939443 (E_RNA) where: Base-Base interactions energy: -140.361 where: short stacking energy: -79.164 Base-Backbone interact. energy: -0.101 local terms energy: -90.477686 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -17.130 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: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -216.957203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.957203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.453150 (E_RNA) where: Base-Base interactions energy: -130.040 where: short stacking energy: -73.798 Base-Backbone interact. energy: -0.213 local terms energy: -87.200051 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -19.345 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -375.259886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.259886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.266132 (E_RNA) where: Base-Base interactions energy: -258.436 where: short stacking energy: -127.000 Base-Backbone interact. energy: -1.008 local terms energy: -115.821575 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -29.648 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: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -386.556919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.556919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.672648 (E_RNA) where: Base-Base interactions energy: -262.049 where: short stacking energy: -121.958 Base-Backbone interact. energy: -1.841 local terms energy: -122.782907 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -31.910 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: 331 Temperature: 1.000000 Total energy: -336.098849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.098849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.321747 (E_RNA) where: Base-Base interactions energy: -217.264 where: short stacking energy: -107.174 Base-Backbone interact. energy: -1.821 local terms energy: -117.236860 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -24.309 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: 331 Temperature: 1.050000 Total energy: -333.162836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.162836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.219971 (E_RNA) where: Base-Base interactions energy: -220.210 where: short stacking energy: -104.458 Base-Backbone interact. energy: -0.255 local terms energy: -112.754913 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -28.723 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -342.263574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.263574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.336724 (E_RNA) where: Base-Base interactions energy: -223.717 where: short stacking energy: -115.599 Base-Backbone interact. energy: -0.972 local terms energy: -117.648351 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -28.327 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: 331 Temperature: 1.150000 Total energy: -317.708779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.708779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.839194 (E_RNA) where: Base-Base interactions energy: -204.580 where: short stacking energy: -103.427 Base-Backbone interact. energy: -0.923 local terms energy: -112.337046 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -29.171 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: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -334.683438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.683438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.916793 (E_RNA) where: Base-Base interactions energy: -224.211 where: short stacking energy: -108.978 Base-Backbone interact. energy: -1.133 local terms energy: -109.573641 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -26.505 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: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -245.620456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.620456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.854654 (E_RNA) where: Base-Base interactions energy: -150.341 where: short stacking energy: -83.800 Base-Backbone interact. energy: -0.151 local terms energy: -95.361773 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -16.353 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: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -203.921626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.921626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.002928 (E_RNA) where: Base-Base interactions energy: -122.099 where: short stacking energy: -61.522 Base-Backbone interact. energy: -0.197 local terms energy: -81.706825 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -15.003 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: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -196.800443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.800443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.818813 (E_RNA) where: Base-Base interactions energy: -125.206 where: short stacking energy: -58.139 Base-Backbone interact. energy: -0.039 local terms energy: -71.573895 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -9.093 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: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -380.138751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.138751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.168606 (E_RNA) where: Base-Base interactions energy: -265.812 where: short stacking energy: -124.022 Base-Backbone interact. energy: 0.240 local terms energy: -114.596540 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -30.387 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: 332 Temperature: 0.950000 Total energy: -389.832565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.832565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.885348 (E_RNA) where: Base-Base interactions energy: -265.457 where: short stacking energy: -133.562 Base-Backbone interact. energy: -3.351 local terms energy: -121.077334 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -33.596 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: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -334.443295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.443295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.495941 (E_RNA) where: Base-Base interactions energy: -215.300 where: short stacking energy: -99.343 Base-Backbone interact. energy: -0.645 local terms energy: -118.551012 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -28.169 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: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -336.092794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.092794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.092794 (E_RNA) where: Base-Base interactions energy: -225.850 where: short stacking energy: -112.923 Base-Backbone interact. energy: -0.305 local terms energy: -109.938085 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -29.755 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: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -329.023365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.023365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.104310 (E_RNA) where: Base-Base interactions energy: -214.537 where: short stacking energy: -102.706 Base-Backbone interact. energy: -2.429 local terms energy: -112.138235 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -26.493 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: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -317.021783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.021783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.057398 (E_RNA) where: Base-Base interactions energy: -203.005 where: short stacking energy: -103.573 Base-Backbone interact. energy: -0.068 local terms energy: -113.984316 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -29.853 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -297.875379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.875379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.115611 (E_RNA) where: Base-Base interactions energy: -205.229 where: short stacking energy: -92.188 Base-Backbone interact. energy: -0.895 local terms energy: -91.991878 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -11.654 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -22.636 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -227.899280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.899280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.081177 (E_RNA) where: Base-Base interactions energy: -137.258 where: short stacking energy: -71.821 Base-Backbone interact. energy: -0.495 local terms energy: -90.328151 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -14.854 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -225.319764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.319764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.326415 (E_RNA) where: Base-Base interactions energy: -133.899 where: short stacking energy: -63.068 Base-Backbone interact. energy: -0.122 local terms energy: -91.305757 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -10.279 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: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -210.109973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.109973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.270493 (E_RNA) where: Base-Base interactions energy: -115.386 where: short stacking energy: -71.657 Base-Backbone interact. energy: -0.006 local terms energy: -94.877853 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -382.590816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.590816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.706795 (E_RNA) where: Base-Base interactions energy: -258.793 where: short stacking energy: -122.673 Base-Backbone interact. energy: -0.015 local terms energy: -123.898872 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -30.652 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -389.750100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.750100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.805651 (E_RNA) where: Base-Base interactions energy: -259.257 where: short stacking energy: -123.578 Base-Backbone interact. energy: -1.991 local terms energy: -128.557261 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -345.618837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.618837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.618837 (E_RNA) where: Base-Base interactions energy: -242.481 where: short stacking energy: -116.528 Base-Backbone interact. energy: -0.284 local terms energy: -102.853715 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -25.366 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: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -334.141098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.141098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.192156 (E_RNA) where: Base-Base interactions energy: -225.598 where: short stacking energy: -109.457 Base-Backbone interact. energy: -0.277 local terms energy: -108.317168 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -26.614 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: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -343.811569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.811569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.811569 (E_RNA) where: Base-Base interactions energy: -228.750 where: short stacking energy: -106.944 Base-Backbone interact. energy: -0.336 local terms energy: -114.726107 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -28.045 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: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -314.072641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.072641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.072641 (E_RNA) where: Base-Base interactions energy: -210.952 where: short stacking energy: -95.826 Base-Backbone interact. energy: -0.609 local terms energy: -102.512078 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -25.683 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: 333 Temperature: 1.200000 Total energy: -304.373632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.373632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.710068 (E_RNA) where: Base-Base interactions energy: -198.867 where: short stacking energy: -97.902 Base-Backbone interact. energy: -0.060 local terms energy: -105.783073 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -29.233 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -214.497498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.497498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.586467 (E_RNA) where: Base-Base interactions energy: -119.240 where: short stacking energy: -64.344 Base-Backbone interact. energy: -0.806 local terms energy: -94.540364 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -16.018 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: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -220.455021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.455021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.540651 (E_RNA) where: Base-Base interactions energy: -139.174 where: short stacking energy: -71.833 Base-Backbone interact. energy: -0.604 local terms energy: -80.762766 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -10.509 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: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -204.299961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.299961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.365015 (E_RNA) where: Base-Base interactions energy: -118.158 where: short stacking energy: -57.076 Base-Backbone interact. energy: -0.372 local terms energy: -85.835109 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -8.521 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: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -391.589186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.589186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.609734 (E_RNA) where: Base-Base interactions energy: -265.558 where: short stacking energy: -130.519 Base-Backbone interact. energy: -0.678 local terms energy: -125.373910 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -35.658 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: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -376.173813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.173813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.211182 (E_RNA) where: Base-Base interactions energy: -246.951 where: short stacking energy: -113.737 Base-Backbone interact. energy: 1.776 local terms energy: -131.036021 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -340.940102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.940102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.037651 (E_RNA) where: Base-Base interactions energy: -216.210 where: short stacking energy: -109.818 Base-Backbone interact. energy: -0.271 local terms energy: -124.556468 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -29.772 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: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -341.501742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.501742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.539600 (E_RNA) where: Base-Base interactions energy: -224.623 where: short stacking energy: -116.138 Base-Backbone interact. energy: -0.031 local terms energy: -116.885290 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -30.339 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: 334 Temperature: 1.100000 Total energy: -323.699650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.699650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.033331 (E_RNA) where: Base-Base interactions energy: -212.453 where: short stacking energy: -105.532 Base-Backbone interact. energy: -0.732 local terms energy: -110.849081 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -26.885 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -341.318153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.318153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.335843 (E_RNA) where: Base-Base interactions energy: -225.151 where: short stacking energy: -103.551 Base-Backbone interact. energy: -2.645 local terms energy: -113.539109 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -23.953 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: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -307.644689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.644689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.804741 (E_RNA) where: Base-Base interactions energy: -208.979 where: short stacking energy: -108.762 Base-Backbone interact. energy: -0.127 local terms energy: -98.698751 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -220.784705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.784705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.831995 (E_RNA) where: Base-Base interactions energy: -131.095 where: short stacking energy: -76.789 Base-Backbone interact. energy: -0.446 local terms energy: -89.290661 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -15.686 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: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -208.713836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.713836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.766717 (E_RNA) where: Base-Base interactions energy: -132.877 where: short stacking energy: -75.047 Base-Backbone interact. energy: 0.611 local terms energy: -76.501083 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -13.594 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: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -187.499048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.499048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.579045 (E_RNA) where: Base-Base interactions energy: -114.938 where: short stacking energy: -62.958 Base-Backbone interact. energy: -0.593 local terms energy: -72.048339 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -12.797 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: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -401.925240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.925240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.936394 (E_RNA) where: Base-Base interactions energy: -266.400 where: short stacking energy: -127.753 Base-Backbone interact. energy: -0.591 local terms energy: -134.945272 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -34.650 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: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -389.361865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.361865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.471590 (E_RNA) where: Base-Base interactions energy: -257.017 where: short stacking energy: -110.599 Base-Backbone interact. energy: -0.709 local terms energy: -131.745684 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -350.631150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.631150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.709317 (E_RNA) where: Base-Base interactions energy: -224.517 where: short stacking energy: -104.520 Base-Backbone interact. energy: -1.404 local terms energy: -124.788236 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -26.067 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: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -335.794691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.794691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.868028 (E_RNA) where: Base-Base interactions energy: -226.205 where: short stacking energy: -116.259 Base-Backbone interact. energy: -0.789 local terms energy: -108.874251 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -31.634 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: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -324.101413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.101413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.132316 (E_RNA) where: Base-Base interactions energy: -216.598 where: short stacking energy: -99.784 Base-Backbone interact. energy: 3.649 local terms energy: -111.183769 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -25.825 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: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -311.901973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.901973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.997476 (E_RNA) where: Base-Base interactions energy: -196.166 where: short stacking energy: -99.416 Base-Backbone interact. energy: -0.919 local terms energy: -114.912285 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -25.054 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: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -311.139019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.139019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.207990 (E_RNA) where: Base-Base interactions energy: -208.360 where: short stacking energy: -97.620 Base-Backbone interact. energy: -2.932 local terms energy: -99.915535 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -227.694816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.694816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.766584 (E_RNA) where: Base-Base interactions energy: -141.067 where: short stacking energy: -87.906 Base-Backbone interact. energy: -0.465 local terms energy: -86.234514 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -13.765 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: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -207.264905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.264905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.360027 (E_RNA) where: Base-Base interactions energy: -125.764 where: short stacking energy: -79.595 Base-Backbone interact. energy: -1.509 local terms energy: -80.087045 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -14.036 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -190.019756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.019756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.200038 (E_RNA) where: Base-Base interactions energy: -107.077 where: short stacking energy: -48.812 Base-Backbone interact. energy: 0.585 local terms energy: -83.707990 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -8.038 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: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -389.443225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.443225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.532145 (E_RNA) where: Base-Base interactions energy: -262.968 where: short stacking energy: -115.991 Base-Backbone interact. energy: -0.603 local terms energy: -125.960850 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -27.237 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: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -390.591566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.591566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.689680 (E_RNA) where: Base-Base interactions energy: -253.745 where: short stacking energy: -115.006 Base-Backbone interact. energy: -0.497 local terms energy: -136.447714 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -32.840 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: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -344.234242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.234242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.267517 (E_RNA) where: Base-Base interactions energy: -231.831 where: short stacking energy: -121.174 Base-Backbone interact. energy: -0.011 local terms energy: -112.425415 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -28.408 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: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -339.556447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.556447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.605712 (E_RNA) where: Base-Base interactions energy: -229.268 where: short stacking energy: -108.059 Base-Backbone interact. energy: -0.764 local terms energy: -109.573492 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -25.926 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: 336 Temperature: 1.100000 Total energy: -328.515575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.515575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.628786 (E_RNA) where: Base-Base interactions energy: -210.461 where: short stacking energy: -105.723 Base-Backbone interact. energy: -0.999 local terms energy: -117.169167 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -27.975 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: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -323.444996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.444996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.658453 (E_RNA) where: Base-Base interactions energy: -212.821 where: short stacking energy: -99.629 Base-Backbone interact. energy: -1.099 local terms energy: -109.738862 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -252.492869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.492869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.501875 (E_RNA) where: Base-Base interactions energy: -160.737 where: short stacking energy: -82.955 Base-Backbone interact. energy: 0.014 local terms energy: -91.778426 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -19.603 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: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -294.971701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.971701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.139607 (E_RNA) where: Base-Base interactions energy: -194.735 where: short stacking energy: -88.623 Base-Backbone interact. energy: -1.017 local terms energy: -99.387331 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -17.714 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: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -213.070759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.070759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.090020 (E_RNA) where: Base-Base interactions energy: -125.408 where: short stacking energy: -74.051 Base-Backbone interact. energy: -0.639 local terms energy: -87.043152 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -11.436 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: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -201.098708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.098708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.170595 (E_RNA) where: Base-Base interactions energy: -117.704 where: short stacking energy: -59.454 Base-Backbone interact. energy: 0.050 local terms energy: -83.516149 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -8.760 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: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -383.858809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.858809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.867593 (E_RNA) where: Base-Base interactions energy: -249.057 where: short stacking energy: -117.041 Base-Backbone interact. energy: -0.493 local terms energy: -134.317350 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -33.684 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: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -382.848555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.848555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.935368 (E_RNA) where: Base-Base interactions energy: -261.828 where: short stacking energy: -121.195 Base-Backbone interact. energy: -1.687 local terms energy: -119.419900 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -343.135199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.135199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.135498 (E_RNA) where: Base-Base interactions energy: -220.754 where: short stacking energy: -111.155 Base-Backbone interact. energy: -2.111 local terms energy: -120.269854 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -28.380 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: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -323.685232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.685232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.708280 (E_RNA) where: Base-Base interactions energy: -213.171 where: short stacking energy: -104.102 Base-Backbone interact. energy: -0.254 local terms energy: -110.283574 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -22.596 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: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -337.040674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.040674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.044678 (E_RNA) where: Base-Base interactions energy: -232.842 where: short stacking energy: -104.318 Base-Backbone interact. energy: -0.684 local terms energy: -103.518744 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -25.708 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: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -324.259061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.259061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.311438 (E_RNA) where: Base-Base interactions energy: -219.026 where: short stacking energy: -110.656 Base-Backbone interact. energy: -0.467 local terms energy: -104.818264 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -26.687 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: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -228.204895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.204895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.310752 (E_RNA) where: Base-Base interactions energy: -134.688 where: short stacking energy: -75.964 Base-Backbone interact. energy: -0.243 local terms energy: -93.380046 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -18.468 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: 337 Temperature: 1.250000 Total energy: -218.784773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.784773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.842034 (E_RNA) where: Base-Base interactions energy: -130.530 where: short stacking energy: -82.754 Base-Backbone interact. energy: -2.106 local terms energy: -86.206030 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -12.731 flat angles P-C4'-P energy: -2.763 tors. eta vs tors. theta energy: -19.579 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -269.595766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.595766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.643356 (E_RNA) where: Base-Base interactions energy: -170.884 where: short stacking energy: -71.865 Base-Backbone interact. energy: -0.028 local terms energy: -98.731629 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -18.040 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: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -221.183262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.183262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.197431 (E_RNA) where: Base-Base interactions energy: -140.822 where: short stacking energy: -65.017 Base-Backbone interact. energy: -0.096 local terms energy: -80.279730 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -7.925 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: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -392.625180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.625180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.729432 (E_RNA) where: Base-Base interactions energy: -271.444 where: short stacking energy: -123.308 Base-Backbone interact. energy: -0.739 local terms energy: -120.546899 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -30.499 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: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -367.334610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.334610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.417686 (E_RNA) where: Base-Base interactions energy: -251.057 where: short stacking energy: -118.674 Base-Backbone interact. energy: -1.112 local terms energy: -115.248613 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -26.894 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: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -333.840755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.840755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.915690 (E_RNA) where: Base-Base interactions energy: -220.029 where: short stacking energy: -97.881 Base-Backbone interact. energy: -0.654 local terms energy: -113.232436 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -23.046 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: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -329.240688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.240688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.365394 (E_RNA) where: Base-Base interactions energy: -223.973 where: short stacking energy: -101.124 Base-Backbone interact. energy: -0.972 local terms energy: -104.420240 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -21.577 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: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -340.150962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.150962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.171846 (E_RNA) where: Base-Base interactions energy: -238.346 where: short stacking energy: -105.991 Base-Backbone interact. energy: -0.295 local terms energy: -101.531254 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -329.917507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.917507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.917507 (E_RNA) where: Base-Base interactions energy: -216.579 where: short stacking energy: -99.231 Base-Backbone interact. energy: -1.365 local terms energy: -111.973749 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -27.292 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: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -256.734362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.734362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.769586 (E_RNA) where: Base-Base interactions energy: -160.020 where: short stacking energy: -83.605 Base-Backbone interact. energy: -0.115 local terms energy: -96.635098 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -14.637 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: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -228.339083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.339083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.543480 (E_RNA) where: Base-Base interactions energy: -132.350 where: short stacking energy: -82.088 Base-Backbone interact. energy: 0.152 local terms energy: -96.344955 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -18.406 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: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -269.049281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.049281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.331759 (E_RNA) where: Base-Base interactions energy: -182.593 where: short stacking energy: -84.468 Base-Backbone interact. energy: -0.320 local terms energy: -86.418210 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -16.370 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -189.909892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.909892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.233605 (E_RNA) where: Base-Base interactions energy: -109.384 where: short stacking energy: -54.544 Base-Backbone interact. energy: -0.217 local terms energy: -80.631959 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -6.727 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -391.617019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.617019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.691485 (E_RNA) where: Base-Base interactions energy: -264.456 where: short stacking energy: -120.892 Base-Backbone interact. energy: -0.957 local terms energy: -126.278036 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -381.568642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.568642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.703630 (E_RNA) where: Base-Base interactions energy: -267.245 where: short stacking energy: -114.886 Base-Backbone interact. energy: -0.681 local terms energy: -113.777630 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -30.568 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: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -349.725479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.725479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.725479 (E_RNA) where: Base-Base interactions energy: -228.065 where: short stacking energy: -107.472 Base-Backbone interact. energy: -0.644 local terms energy: -121.016482 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -29.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -336.308242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.308242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.308242 (E_RNA) where: Base-Base interactions energy: -231.179 where: short stacking energy: -110.964 Base-Backbone interact. energy: -0.677 local terms energy: -104.451722 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -26.064 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: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -320.750649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.750649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.923210 (E_RNA) where: Base-Base interactions energy: -208.373 where: short stacking energy: -98.516 Base-Backbone interact. energy: -0.125 local terms energy: -112.425511 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -322.905195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.905195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.945879 (E_RNA) where: Base-Base interactions energy: -223.942 where: short stacking energy: -109.562 Base-Backbone interact. energy: -0.576 local terms energy: -98.428139 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -23.121 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: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -267.134106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.134106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.134106 (E_RNA) where: Base-Base interactions energy: -167.195 where: short stacking energy: -98.336 Base-Backbone interact. energy: -0.263 local terms energy: -99.676722 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -14.608 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: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -288.512132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.512132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.548776 (E_RNA) where: Base-Base interactions energy: -192.398 where: short stacking energy: -90.028 Base-Backbone interact. energy: -1.466 local terms energy: -94.684508 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -23.093 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: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -219.375455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.375455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.523603 (E_RNA) where: Base-Base interactions energy: -124.002 where: short stacking energy: -62.481 Base-Backbone interact. energy: 0.099 local terms energy: -95.620840 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -14.202 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: 339 Temperature: 1.350000 Total energy: -198.864115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.864115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.079501 (E_RNA) where: Base-Base interactions energy: -114.930 where: short stacking energy: -66.082 Base-Backbone interact. energy: -0.216 local terms energy: -83.933367 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -12.048 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: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -385.302413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.302413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.441069 (E_RNA) where: Base-Base interactions energy: -264.240 where: short stacking energy: -123.588 Base-Backbone interact. energy: -0.768 local terms energy: -120.432954 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -28.536 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: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -382.633763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.633763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.948914 (E_RNA) where: Base-Base interactions energy: -258.953 where: short stacking energy: -123.375 Base-Backbone interact. energy: -0.261 local terms energy: -123.735016 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -355.356620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.356620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.399141 (E_RNA) where: Base-Base interactions energy: -237.485 where: short stacking energy: -115.377 Base-Backbone interact. energy: -0.153 local terms energy: -117.761728 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -30.534 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: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -339.702096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.702096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.727061 (E_RNA) where: Base-Base interactions energy: -225.996 where: short stacking energy: -107.704 Base-Backbone interact. energy: -0.076 local terms energy: -113.655355 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -21.806 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: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -331.285148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.285148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.299618 (E_RNA) where: Base-Base interactions energy: -229.357 where: short stacking energy: -105.943 Base-Backbone interact. energy: -1.143 local terms energy: -100.799838 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -26.414 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: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -292.498451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.498451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.785468 (E_RNA) where: Base-Base interactions energy: -187.225 where: short stacking energy: -85.511 Base-Backbone interact. energy: -1.119 local terms energy: -104.441187 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -20.838 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: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -303.578088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.578088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.245381 (E_RNA) where: Base-Base interactions energy: -201.508 where: short stacking energy: -103.275 Base-Backbone interact. energy: 0.859 local terms energy: -103.596425 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -28.289 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -284.177239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.177239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.405676 (E_RNA) where: Base-Base interactions energy: -179.164 where: short stacking energy: -90.994 Base-Backbone interact. energy: -1.055 local terms energy: -104.186828 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -21.935 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: 340 Temperature: 1.300000 Total energy: -209.678534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.678534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.757253 (E_RNA) where: Base-Base interactions energy: -124.497 where: short stacking energy: -71.235 Base-Backbone interact. energy: -0.144 local terms energy: -85.116499 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -10.973 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -17.680 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: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -208.054352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.054352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.267070 (E_RNA) where: Base-Base interactions energy: -116.082 where: short stacking energy: -67.618 Base-Backbone interact. energy: -1.355 local terms energy: -90.829719 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -11.000 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: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -394.355359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.355359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.355359 (E_RNA) where: Base-Base interactions energy: -267.444 where: short stacking energy: -110.795 Base-Backbone interact. energy: -1.890 local terms energy: -125.021172 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -31.803 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: 341 Temperature: 0.950000 Total energy: -379.139836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.139836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.166544 (E_RNA) where: Base-Base interactions energy: -253.785 where: short stacking energy: -117.027 Base-Backbone interact. energy: 0.436 local terms energy: -125.817494 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -32.422 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -335.924312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.924312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.022653 (E_RNA) where: Base-Base interactions energy: -213.111 where: short stacking energy: -107.357 Base-Backbone interact. energy: -0.372 local terms energy: -122.540270 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -28.361 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: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -331.807655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.807655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.944779 (E_RNA) where: Base-Base interactions energy: -232.140 where: short stacking energy: -103.225 Base-Backbone interact. energy: -0.423 local terms energy: -99.381933 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -22.812 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: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -320.677705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.677705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.916167 (E_RNA) where: Base-Base interactions energy: -205.781 where: short stacking energy: -93.314 Base-Backbone interact. energy: -2.079 local terms energy: -113.056073 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -22.235 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: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -304.939622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.939622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.152881 (E_RNA) where: Base-Base interactions energy: -200.903 where: short stacking energy: -96.060 Base-Backbone interact. energy: -1.788 local terms energy: -102.461258 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -24.007 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -294.741544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.741544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.352801 (E_RNA) where: Base-Base interactions energy: -199.894 where: short stacking energy: -96.991 Base-Backbone interact. energy: 0.026 local terms energy: -95.485013 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -21.812 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: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -278.002788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.002788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.097976 (E_RNA) where: Base-Base interactions energy: -176.137 where: short stacking energy: -79.465 Base-Backbone interact. energy: -0.380 local terms energy: -102.580704 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -20.695 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -209.419373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.419373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.739963 (E_RNA) where: Base-Base interactions energy: -123.073 where: short stacking energy: -61.313 Base-Backbone interact. energy: 1.062 local terms energy: -87.729646 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -15.958 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -210.443875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.443875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.806103 (E_RNA) where: Base-Base interactions energy: -122.546 where: short stacking energy: -72.809 Base-Backbone interact. energy: -0.289 local terms energy: -87.970596 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -15.785 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: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -391.354503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.354503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.547977 (E_RNA) where: Base-Base interactions energy: -272.467 where: short stacking energy: -118.428 Base-Backbone interact. energy: -0.329 local terms energy: -118.751742 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -29.677 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -372.153313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.153313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.226958 (E_RNA) where: Base-Base interactions energy: -250.707 where: short stacking energy: -114.727 Base-Backbone interact. energy: 0.120 local terms energy: -121.640043 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -28.760 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: 342 Temperature: 1.000000 Total energy: -353.455388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.455388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.603654 (E_RNA) where: Base-Base interactions energy: -232.919 where: short stacking energy: -108.320 Base-Backbone interact. energy: -3.275 local terms energy: -117.409791 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -30.292 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: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -336.479022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.479022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.505740 (E_RNA) where: Base-Base interactions energy: -224.048 where: short stacking energy: -105.283 Base-Backbone interact. energy: 1.306 local terms energy: -113.763905 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -22.595 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: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -323.710020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.710020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.832237 (E_RNA) where: Base-Base interactions energy: -203.746 where: short stacking energy: -94.148 Base-Backbone interact. energy: -2.908 local terms energy: -117.178507 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -24.712 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: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -311.146125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.146125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.367827 (E_RNA) where: Base-Base interactions energy: -190.359 where: short stacking energy: -85.910 Base-Backbone interact. energy: -0.110 local terms energy: -120.898929 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -27.669 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: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -327.382689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.382689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.494209 (E_RNA) where: Base-Base interactions energy: -235.159 where: short stacking energy: -96.328 Base-Backbone interact. energy: -1.675 local terms energy: -90.659274 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -29.454 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -292.556702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.556702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.770770 (E_RNA) where: Base-Base interactions energy: -195.824 where: short stacking energy: -85.062 Base-Backbone interact. energy: -0.027 local terms energy: -96.919708 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -20.098 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: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -224.723589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.723589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.977700 (E_RNA) where: Base-Base interactions energy: -137.074 where: short stacking energy: -78.291 Base-Backbone interact. energy: -0.107 local terms energy: -87.796097 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -17.989 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: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -221.501823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.501823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.667606 (E_RNA) where: Base-Base interactions energy: -126.297 where: short stacking energy: -60.539 Base-Backbone interact. energy: -0.266 local terms energy: -95.104996 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -17.146 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: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -402.841925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.841925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.913484 (E_RNA) where: Base-Base interactions energy: -272.454 where: short stacking energy: -118.382 Base-Backbone interact. energy: -1.073 local terms energy: -129.387224 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -380.674815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.674815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.943769 (E_RNA) where: Base-Base interactions energy: -260.482 where: short stacking energy: -123.100 Base-Backbone interact. energy: -1.009 local terms energy: -119.452903 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -362.645445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.645445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.761288 (E_RNA) where: Base-Base interactions energy: -243.069 where: short stacking energy: -115.345 Base-Backbone interact. energy: 0.583 local terms energy: -120.274591 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -27.794 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: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -333.003133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.003133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.318356 (E_RNA) where: Base-Base interactions energy: -207.545 where: short stacking energy: -95.398 Base-Backbone interact. energy: 0.719 local terms energy: -126.491787 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -27.941 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: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -328.544012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.544012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.569507 (E_RNA) where: Base-Base interactions energy: -223.903 where: short stacking energy: -104.884 Base-Backbone interact. energy: -0.774 local terms energy: -103.893086 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -25.159 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: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -321.378923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.378923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.604572 (E_RNA) where: Base-Base interactions energy: -213.774 where: short stacking energy: -99.488 Base-Backbone interact. energy: -0.924 local terms energy: -106.906892 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -23.422 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: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -318.372130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.372130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.697015 (E_RNA) where: Base-Base interactions energy: -210.265 where: short stacking energy: -91.666 Base-Backbone interact. energy: -0.882 local terms energy: -107.549925 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -22.712 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -275.033720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.033720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.254936 (E_RNA) where: Base-Base interactions energy: -177.484 where: short stacking energy: -75.504 Base-Backbone interact. energy: -0.113 local terms energy: -97.658482 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -13.873 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -237.306849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.306849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.420476 (E_RNA) where: Base-Base interactions energy: -134.591 where: short stacking energy: -77.850 Base-Backbone interact. energy: -0.245 local terms energy: -102.583587 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -18.127 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -196.002702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.002702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.302719 (E_RNA) where: Base-Base interactions energy: -116.445 where: short stacking energy: -66.049 Base-Backbone interact. energy: -0.086 local terms energy: -79.771055 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -13.572 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -383.304969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.304969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.364505 (E_RNA) where: Base-Base interactions energy: -251.805 where: short stacking energy: -109.352 Base-Backbone interact. energy: -0.597 local terms energy: -130.962780 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -24.934 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: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -385.926254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.926254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.040062 (E_RNA) where: Base-Base interactions energy: -265.423 where: short stacking energy: -121.282 Base-Backbone interact. energy: -0.470 local terms energy: -120.146685 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -32.770 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: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -347.012043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.012043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.049313 (E_RNA) where: Base-Base interactions energy: -229.174 where: short stacking energy: -115.182 Base-Backbone interact. energy: -0.688 local terms energy: -117.187921 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -31.565 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: 344 Temperature: 1.050000 Total energy: -367.412003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.412003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.526484 (E_RNA) where: Base-Base interactions energy: -261.828 where: short stacking energy: -115.555 Base-Backbone interact. energy: -0.616 local terms energy: -105.083107 where: bonds (distance) C4'-P energy: -11.708 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -28.959 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: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -325.232100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.232100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.406951 (E_RNA) where: Base-Base interactions energy: -211.310 where: short stacking energy: -98.990 Base-Backbone interact. energy: 0.102 local terms energy: -114.199179 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -26.603 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: 344 Temperature: 1.150000 Total energy: -314.114235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.114235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.156009 (E_RNA) where: Base-Base interactions energy: -201.355 where: short stacking energy: -95.437 Base-Backbone interact. energy: -0.471 local terms energy: -112.330155 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -23.632 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: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -293.877527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.877527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.986676 (E_RNA) where: Base-Base interactions energy: -204.509 where: short stacking energy: -104.165 Base-Backbone interact. energy: -0.178 local terms energy: -89.299775 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -5.564 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -300.649298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.649298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.812099 (E_RNA) where: Base-Base interactions energy: -195.137 where: short stacking energy: -87.212 Base-Backbone interact. energy: 0.151 local terms energy: -105.825892 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -21.467 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: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -207.464274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.464274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.665034 (E_RNA) where: Base-Base interactions energy: -113.750 where: short stacking energy: -62.412 Base-Backbone interact. energy: -0.040 local terms energy: -93.874872 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -15.698 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: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -208.899050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.899050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.919817 (E_RNA) where: Base-Base interactions energy: -124.041 where: short stacking energy: -67.618 Base-Backbone interact. energy: -2.215 local terms energy: -82.663828 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -16.885 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: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -387.713785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.713785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.713785 (E_RNA) where: Base-Base interactions energy: -269.954 where: short stacking energy: -123.191 Base-Backbone interact. energy: 0.562 local terms energy: -118.321653 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -31.548 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: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -352.041364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.041364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.041364 (E_RNA) where: Base-Base interactions energy: -235.942 where: short stacking energy: -106.517 Base-Backbone interact. energy: -0.876 local terms energy: -115.222981 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -26.745 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: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -348.087406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.087406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.225131 (E_RNA) where: Base-Base interactions energy: -233.887 where: short stacking energy: -108.563 Base-Backbone interact. energy: -0.296 local terms energy: -114.042251 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -335.207492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.207492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.211831 (E_RNA) where: Base-Base interactions energy: -218.362 where: short stacking energy: -100.702 Base-Backbone interact. energy: -1.325 local terms energy: -115.524563 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -18.690 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: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -359.275102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.275102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.321802 (E_RNA) where: Base-Base interactions energy: -246.561 where: short stacking energy: -113.173 Base-Backbone interact. energy: -2.821 local terms energy: -109.940177 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -25.895 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: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -317.727318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.727318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.910931 (E_RNA) where: Base-Base interactions energy: -204.549 where: short stacking energy: -96.156 Base-Backbone interact. energy: -0.953 local terms energy: -112.408601 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -23.332 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: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -273.400174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.400174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.490010 (E_RNA) where: Base-Base interactions energy: -177.362 where: short stacking energy: -84.292 Base-Backbone interact. energy: -1.222 local terms energy: -94.906306 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -15.852 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: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -283.615088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.615088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.711299 (E_RNA) where: Base-Base interactions energy: -186.365 where: short stacking energy: -89.293 Base-Backbone interact. energy: 1.273 local terms energy: -98.620114 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -18.472 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: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -226.022162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.022162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.113130 (E_RNA) where: Base-Base interactions energy: -137.949 where: short stacking energy: -70.840 Base-Backbone interact. energy: -0.182 local terms energy: -87.981607 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -16.527 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: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -197.689578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.689578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.108742 (E_RNA) where: Base-Base interactions energy: -114.495 where: short stacking energy: -62.744 Base-Backbone interact. energy: 1.049 local terms energy: -84.662890 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -8.089 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -390.346346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.346346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.434669 (E_RNA) where: Base-Base interactions energy: -260.206 where: short stacking energy: -112.230 Base-Backbone interact. energy: -1.469 local terms energy: -128.759261 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -345.785105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.785105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.883312 (E_RNA) where: Base-Base interactions energy: -237.085 where: short stacking energy: -114.673 Base-Backbone interact. energy: 1.090 local terms energy: -109.888274 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -27.092 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: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -348.923721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.923721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.937963 (E_RNA) where: Base-Base interactions energy: -221.939 where: short stacking energy: -113.063 Base-Backbone interact. energy: -0.132 local terms energy: -126.867108 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -28.468 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: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -336.025438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.025438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.031320 (E_RNA) where: Base-Base interactions energy: -231.729 where: short stacking energy: -119.276 Base-Backbone interact. energy: -0.310 local terms energy: -103.992058 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -25.026 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: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -332.070797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.070797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.244171 (E_RNA) where: Base-Base interactions energy: -226.118 where: short stacking energy: -111.283 Base-Backbone interact. energy: -0.777 local terms energy: -105.349033 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -29.537 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -356.646767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.646767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.865474 (E_RNA) where: Base-Base interactions energy: -246.015 where: short stacking energy: -116.724 Base-Backbone interact. energy: 0.981 local terms energy: -111.831182 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -29.344 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -317.562233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.562233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.719000 (E_RNA) where: Base-Base interactions energy: -212.148 where: short stacking energy: -98.170 Base-Backbone interact. energy: -1.054 local terms energy: -104.517212 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -24.179 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: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -266.844492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.844492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.071241 (E_RNA) where: Base-Base interactions energy: -171.513 where: short stacking energy: -81.298 Base-Backbone interact. energy: -1.163 local terms energy: -94.395028 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -14.869 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: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -212.919777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.919777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.998993 (E_RNA) where: Base-Base interactions energy: -124.284 where: short stacking energy: -67.915 Base-Backbone interact. energy: 1.299 local terms energy: -90.013726 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -10.582 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: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -212.177115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.177115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.225138 (E_RNA) where: Base-Base interactions energy: -126.699 where: short stacking energy: -68.088 Base-Backbone interact. energy: 1.678 local terms energy: -87.204707 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -14.260 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: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -390.042112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.042112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.071078 (E_RNA) where: Base-Base interactions energy: -263.563 where: short stacking energy: -126.260 Base-Backbone interact. energy: 1.402 local terms energy: -127.909609 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -356.605913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.605913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.696331 (E_RNA) where: Base-Base interactions energy: -230.655 where: short stacking energy: -113.388 Base-Backbone interact. energy: -0.381 local terms energy: -125.660193 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -29.040 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: 347 Temperature: 1.000000 Total energy: -328.498509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.498509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.661020 (E_RNA) where: Base-Base interactions energy: -206.444 where: short stacking energy: -101.899 Base-Backbone interact. energy: -1.374 local terms energy: -120.843125 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -348.552444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.552444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.611719 (E_RNA) where: Base-Base interactions energy: -228.323 where: short stacking energy: -111.867 Base-Backbone interact. energy: -0.281 local terms energy: -120.007856 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -313.257054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.257054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.349644 (E_RNA) where: Base-Base interactions energy: -216.846 where: short stacking energy: -101.633 Base-Backbone interact. energy: -0.432 local terms energy: -96.071706 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -24.324 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: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -349.726385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.726385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.819656 (E_RNA) where: Base-Base interactions energy: -242.165 where: short stacking energy: -116.229 Base-Backbone interact. energy: -0.456 local terms energy: -107.198105 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -28.525 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: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -322.242385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.242385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.373178 (E_RNA) where: Base-Base interactions energy: -210.525 where: short stacking energy: -97.657 Base-Backbone interact. energy: -0.643 local terms energy: -111.205039 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -30.687 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: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -285.163399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.163399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.206930 (E_RNA) where: Base-Base interactions energy: -187.660 where: short stacking energy: -80.367 Base-Backbone interact. energy: -1.899 local terms energy: -95.648406 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -20.672 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -218.888980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.888980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.030754 (E_RNA) where: Base-Base interactions energy: -124.905 where: short stacking energy: -66.339 Base-Backbone interact. energy: -1.298 local terms energy: -92.827229 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -13.125 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: 347 Temperature: 1.350000 Total energy: -204.608536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.608536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.720407 (E_RNA) where: Base-Base interactions energy: -124.962 where: short stacking energy: -56.048 Base-Backbone interact. energy: -0.244 local terms energy: -79.514372 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -11.477 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: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -389.227257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.227257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.439358 (E_RNA) where: Base-Base interactions energy: -269.994 where: short stacking energy: -129.093 Base-Backbone interact. energy: 2.963 local terms energy: -122.408102 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -30.566 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -357.065521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.065521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.432647 (E_RNA) where: Base-Base interactions energy: -235.438 where: short stacking energy: -122.462 Base-Backbone interact. energy: -0.081 local terms energy: -121.914236 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -342.229395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.229395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.285547 (E_RNA) where: Base-Base interactions energy: -228.011 where: short stacking energy: -113.563 Base-Backbone interact. energy: -0.363 local terms energy: -113.910809 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -29.506 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: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -333.344897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.344897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.452077 (E_RNA) where: Base-Base interactions energy: -214.188 where: short stacking energy: -104.647 Base-Backbone interact. energy: -1.666 local terms energy: -117.597547 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -26.023 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -311.934427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.934427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.995231 (E_RNA) where: Base-Base interactions energy: -217.453 where: short stacking energy: -99.679 Base-Backbone interact. energy: 0.352 local terms energy: -94.894007 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -23.838 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: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -351.623080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.623080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.708277 (E_RNA) where: Base-Base interactions energy: -240.671 where: short stacking energy: -108.184 Base-Backbone interact. energy: -0.232 local terms energy: -110.805373 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -26.559 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: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -308.556446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.556446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.898883 (E_RNA) where: Base-Base interactions energy: -208.189 where: short stacking energy: -93.186 Base-Backbone interact. energy: -0.300 local terms energy: -100.410102 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -22.723 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: 348 Temperature: 1.250000 Total energy: -274.386645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.386645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.693823 (E_RNA) where: Base-Base interactions energy: -165.568 where: short stacking energy: -79.093 Base-Backbone interact. energy: -0.691 local terms energy: -108.434640 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -20.944 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -219.004109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.004109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.092883 (E_RNA) where: Base-Base interactions energy: -134.020 where: short stacking energy: -64.618 Base-Backbone interact. energy: -0.143 local terms energy: -84.929345 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -10.072 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -209.067745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.067745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.122329 (E_RNA) where: Base-Base interactions energy: -140.827 where: short stacking energy: -60.529 Base-Backbone interact. energy: -0.290 local terms energy: -68.005256 where: bonds (distance) C4'-P energy: -10.559 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -375.064776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.064776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.064776 (E_RNA) where: Base-Base interactions energy: -260.467 where: short stacking energy: -120.448 Base-Backbone interact. energy: -0.637 local terms energy: -113.960220 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -32.055 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: 349 Temperature: 0.950000 Total energy: -370.930983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.930983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.972084 (E_RNA) where: Base-Base interactions energy: -243.283 where: short stacking energy: -109.434 Base-Backbone interact. energy: -0.394 local terms energy: -127.294268 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -31.204 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -358.974210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.974210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.068555 (E_RNA) where: Base-Base interactions energy: -231.750 where: short stacking energy: -116.492 Base-Backbone interact. energy: 1.386 local terms energy: -128.704730 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -30.460 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: 349 Temperature: 1.050000 Total energy: -332.326412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.326412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.340249 (E_RNA) where: Base-Base interactions energy: -214.205 where: short stacking energy: -101.172 Base-Backbone interact. energy: -1.068 local terms energy: -117.067610 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -25.688 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: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -313.927622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.927622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.986109 (E_RNA) where: Base-Base interactions energy: -207.168 where: short stacking energy: -99.156 Base-Backbone interact. energy: -0.017 local terms energy: -106.801578 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -26.555 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: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -311.713270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.713270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.774669 (E_RNA) where: Base-Base interactions energy: -210.900 where: short stacking energy: -89.761 Base-Backbone interact. energy: -0.224 local terms energy: -100.650415 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -20.986 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: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -315.570555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.570555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.616273 (E_RNA) where: Base-Base interactions energy: -200.621 where: short stacking energy: -94.796 Base-Backbone interact. energy: -0.797 local terms energy: -114.198665 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -25.006 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: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -283.632049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.632049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.662856 (E_RNA) where: Base-Base interactions energy: -183.386 where: short stacking energy: -84.493 Base-Backbone interact. energy: 2.491 local terms energy: -102.767532 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -19.882 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: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -204.737440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.737440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.820413 (E_RNA) where: Base-Base interactions energy: -119.441 where: short stacking energy: -56.868 Base-Backbone interact. energy: -0.117 local terms energy: -85.261550 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -12.641 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -216.388425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.388425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.388425 (E_RNA) where: Base-Base interactions energy: -125.668 where: short stacking energy: -65.064 Base-Backbone interact. energy: -0.710 local terms energy: -90.010848 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -13.520 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: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -375.205692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.205692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.205692 (E_RNA) where: Base-Base interactions energy: -249.694 where: short stacking energy: -118.894 Base-Backbone interact. energy: -1.685 local terms energy: -123.826926 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -34.300 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: 350 Temperature: 0.950000 Total energy: -369.424063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.424063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.479099 (E_RNA) where: Base-Base interactions energy: -252.050 where: short stacking energy: -111.716 Base-Backbone interact. energy: -0.109 local terms energy: -117.319861 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -27.364 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -353.314053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.314053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.318846 (E_RNA) where: Base-Base interactions energy: -234.948 where: short stacking energy: -121.525 Base-Backbone interact. energy: 1.188 local terms energy: -119.558488 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -34.324 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: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -332.649707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.649707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.701923 (E_RNA) where: Base-Base interactions energy: -217.302 where: short stacking energy: -110.118 Base-Backbone interact. energy: -0.179 local terms energy: -115.221104 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -27.411 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: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -330.819895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.819895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.899821 (E_RNA) where: Base-Base interactions energy: -222.318 where: short stacking energy: -107.954 Base-Backbone interact. energy: -0.286 local terms energy: -108.295661 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -318.576066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.576066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.654733 (E_RNA) where: Base-Base interactions energy: -213.449 where: short stacking energy: -104.030 Base-Backbone interact. energy: -0.509 local terms energy: -104.697017 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -25.759 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: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -318.336684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.336684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.367963 (E_RNA) where: Base-Base interactions energy: -211.412 where: short stacking energy: -96.754 Base-Backbone interact. energy: -1.022 local terms energy: -105.934079 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -27.027 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: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -316.017928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.017928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.153233 (E_RNA) where: Base-Base interactions energy: -220.062 where: short stacking energy: -101.507 Base-Backbone interact. energy: -0.177 local terms energy: -95.914107 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -22.862 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: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -217.683008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.683008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.765834 (E_RNA) where: Base-Base interactions energy: -128.231 where: short stacking energy: -74.528 Base-Backbone interact. energy: -1.796 local terms energy: -87.738789 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -15.807 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -204.371616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.371616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.502233 (E_RNA) where: Base-Base interactions energy: -111.372 where: short stacking energy: -57.356 Base-Backbone interact. energy: -0.250 local terms energy: -92.880236 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -13.682 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: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -385.207322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.207322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.276076 (E_RNA) where: Base-Base interactions energy: -259.204 where: short stacking energy: -121.389 Base-Backbone interact. energy: -0.778 local terms energy: -125.293982 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -34.082 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: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -359.195161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.195161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.275070 (E_RNA) where: Base-Base interactions energy: -236.104 where: short stacking energy: -112.511 Base-Backbone interact. energy: -1.252 local terms energy: -121.919053 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -27.780 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -373.640670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.640670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.675799 (E_RNA) where: Base-Base interactions energy: -251.759 where: short stacking energy: -112.184 Base-Backbone interact. energy: -0.539 local terms energy: -121.378212 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -33.932 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: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -328.254239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.254239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.329107 (E_RNA) where: Base-Base interactions energy: -217.847 where: short stacking energy: -105.472 Base-Backbone interact. energy: -1.822 local terms energy: -108.660261 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -23.672 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: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -331.576267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.576267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.178398 (E_RNA) where: Base-Base interactions energy: -226.279 where: short stacking energy: -119.437 Base-Backbone interact. energy: -0.193 local terms energy: -105.706140 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -315.644060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.644060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.731743 (E_RNA) where: Base-Base interactions energy: -209.742 where: short stacking energy: -100.528 Base-Backbone interact. energy: -0.014 local terms energy: -105.976224 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -24.636 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: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -303.818632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.818632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.821673 (E_RNA) where: Base-Base interactions energy: -204.495 where: short stacking energy: -93.085 Base-Backbone interact. energy: -0.026 local terms energy: -99.300040 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -23.396 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: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -316.601883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.601883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.707197 (E_RNA) where: Base-Base interactions energy: -220.703 where: short stacking energy: -100.221 Base-Backbone interact. energy: -0.352 local terms energy: -95.652713 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -13.178 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -24.800 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: 351 Temperature: 1.300000 Total energy: -203.264958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.264958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.404656 (E_RNA) where: Base-Base interactions energy: -113.365 where: short stacking energy: -59.374 Base-Backbone interact. energy: -0.449 local terms energy: -89.590723 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -11.572 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: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -202.360116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.360116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.534468 (E_RNA) where: Base-Base interactions energy: -114.428 where: short stacking energy: -65.029 Base-Backbone interact. energy: -2.195 local terms energy: -85.910992 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -17.005 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: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -366.115002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.115002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.219201 (E_RNA) where: Base-Base interactions energy: -243.697 where: short stacking energy: -126.992 Base-Backbone interact. energy: 1.087 local terms energy: -123.608634 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -29.001 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: 352 Temperature: 0.950000 Total energy: -370.378011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.378011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.431435 (E_RNA) where: Base-Base interactions energy: -253.065 where: short stacking energy: -118.777 Base-Backbone interact. energy: -0.829 local terms energy: -116.537586 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -35.051 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: 352 Temperature: 1.000000 Total energy: -369.977739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.977739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.297585 (E_RNA) where: Base-Base interactions energy: -257.305 where: short stacking energy: -108.083 Base-Backbone interact. energy: -0.823 local terms energy: -112.169956 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -31.694 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: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -313.407434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.407434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.407434 (E_RNA) where: Base-Base interactions energy: -200.646 where: short stacking energy: -103.155 Base-Backbone interact. energy: -1.518 local terms energy: -111.243290 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -24.648 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: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -322.894271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.894271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.903142 (E_RNA) where: Base-Base interactions energy: -218.679 where: short stacking energy: -98.051 Base-Backbone interact. energy: -0.423 local terms energy: -103.801921 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -23.292 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: 352 Temperature: 1.150000 Total energy: -303.663588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.663588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.818180 (E_RNA) where: Base-Base interactions energy: -203.735 where: short stacking energy: -91.495 Base-Backbone interact. energy: 0.770 local terms energy: -100.852599 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -18.676 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: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -333.731711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.731711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.767174 (E_RNA) where: Base-Base interactions energy: -222.727 where: short stacking energy: -101.054 Base-Backbone interact. energy: -1.017 local terms energy: -110.023970 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -26.170 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: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -293.652802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.652802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.016090 (E_RNA) where: Base-Base interactions energy: -191.540 where: short stacking energy: -87.959 Base-Backbone interact. energy: -1.077 local terms energy: -101.398940 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -18.847 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -198.981729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.981729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.981729 (E_RNA) where: Base-Base interactions energy: -128.365 where: short stacking energy: -58.262 Base-Backbone interact. energy: -0.634 local terms energy: -69.983347 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -7.517 tors. eta vs tors. theta energy: -9.587 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: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -208.893108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.893108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.928306 (E_RNA) where: Base-Base interactions energy: -121.065 where: short stacking energy: -67.482 Base-Backbone interact. energy: -0.138 local terms energy: -87.724622 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -12.910 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: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -376.071069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.071069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.090027 (E_RNA) where: Base-Base interactions energy: -240.715 where: short stacking energy: -133.347 Base-Backbone interact. energy: -0.253 local terms energy: -135.121659 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -32.418 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: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -389.252633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.252633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.279241 (E_RNA) where: Base-Base interactions energy: -263.864 where: short stacking energy: -118.484 Base-Backbone interact. energy: -1.175 local terms energy: -124.239944 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -357.555192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.555192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.830354 (E_RNA) where: Base-Base interactions energy: -235.017 where: short stacking energy: -117.640 Base-Backbone interact. energy: -0.261 local terms energy: -122.552469 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -32.436 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: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -311.365194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.365194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.522552 (E_RNA) where: Base-Base interactions energy: -203.790 where: short stacking energy: -94.551 Base-Backbone interact. energy: -0.204 local terms energy: -107.528108 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -329.580045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.580045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.648116 (E_RNA) where: Base-Base interactions energy: -221.529 where: short stacking energy: -91.465 Base-Backbone interact. energy: -0.663 local terms energy: -107.456443 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -24.575 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: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -334.924434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.924434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.983897 (E_RNA) where: Base-Base interactions energy: -213.964 where: short stacking energy: -102.114 Base-Backbone interact. energy: -0.849 local terms energy: -120.170590 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -31.825 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: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -297.457078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.457078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.490663 (E_RNA) where: Base-Base interactions energy: -192.698 where: short stacking energy: -82.863 Base-Backbone interact. energy: -0.043 local terms energy: -104.750239 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -20.906 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -298.419597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.419597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.444483 (E_RNA) where: Base-Base interactions energy: -202.881 where: short stacking energy: -92.597 Base-Backbone interact. energy: -0.753 local terms energy: -94.809950 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -23.954 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: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -223.398547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.398547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.467955 (E_RNA) where: Base-Base interactions energy: -119.835 where: short stacking energy: -69.228 Base-Backbone interact. energy: -0.096 local terms energy: -103.536732 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -14.975 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: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -195.017296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.017296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.268255 (E_RNA) where: Base-Base interactions energy: -112.565 where: short stacking energy: -56.395 Base-Backbone interact. energy: -1.020 local terms energy: -81.682412 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -4.002 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: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -389.172844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.172844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.172844 (E_RNA) where: Base-Base interactions energy: -265.193 where: short stacking energy: -124.854 Base-Backbone interact. energy: -0.202 local terms energy: -123.778377 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -30.550 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: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -361.362725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.362725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.418956 (E_RNA) where: Base-Base interactions energy: -235.885 where: short stacking energy: -109.669 Base-Backbone interact. energy: 0.103 local terms energy: -125.637497 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -353.234176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.234176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.236292 (E_RNA) where: Base-Base interactions energy: -226.013 where: short stacking energy: -116.105 Base-Backbone interact. energy: -0.159 local terms energy: -127.064148 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -338.750696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.750696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.783680 (E_RNA) where: Base-Base interactions energy: -225.194 where: short stacking energy: -103.807 Base-Backbone interact. energy: -0.403 local terms energy: -113.186177 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -25.319 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: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -324.311382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.311382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.636245 (E_RNA) where: Base-Base interactions energy: -213.488 where: short stacking energy: -101.645 Base-Backbone interact. energy: 0.035 local terms energy: -111.183407 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -332.297798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.297798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.307895 (E_RNA) where: Base-Base interactions energy: -223.421 where: short stacking energy: -109.540 Base-Backbone interact. energy: -2.015 local terms energy: -106.871136 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -29.723 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: 354 Temperature: 1.200000 Total energy: -305.261094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.261094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.428626 (E_RNA) where: Base-Base interactions energy: -204.212 where: short stacking energy: -96.036 Base-Backbone interact. energy: -0.275 local terms energy: -100.942275 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -25.136 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: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -299.509379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.509379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.583716 (E_RNA) where: Base-Base interactions energy: -197.561 where: short stacking energy: -88.659 Base-Backbone interact. energy: 1.769 local terms energy: -103.791408 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -14.968 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: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -234.262031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.262031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.287548 (E_RNA) where: Base-Base interactions energy: -138.326 where: short stacking energy: -72.998 Base-Backbone interact. energy: -0.146 local terms energy: -95.815515 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -17.025 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: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -211.091369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.091369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.417239 (E_RNA) where: Base-Base interactions energy: -125.705 where: short stacking energy: -64.870 Base-Backbone interact. energy: -2.016 local terms energy: -83.696127 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -15.926 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: 355 Temperature: 0.900000 Total energy: -373.340459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.340459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.390368 (E_RNA) where: Base-Base interactions energy: -254.901 where: short stacking energy: -116.359 Base-Backbone interact. energy: -1.780 local terms energy: -116.709352 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -29.660 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: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -355.457971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.457971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.496006 (E_RNA) where: Base-Base interactions energy: -224.093 where: short stacking energy: -105.873 Base-Backbone interact. energy: -0.322 local terms energy: -131.081546 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -29.043 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: 355 Temperature: 1.000000 Total energy: -339.478307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.478307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.478307 (E_RNA) where: Base-Base interactions energy: -231.032 where: short stacking energy: -111.684 Base-Backbone interact. energy: 0.501 local terms energy: -108.947482 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -28.331 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: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -328.327486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.327486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.364576 (E_RNA) where: Base-Base interactions energy: -225.818 where: short stacking energy: -112.109 Base-Backbone interact. energy: -0.272 local terms energy: -102.274690 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -24.490 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: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -322.987138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.987138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.007081 (E_RNA) where: Base-Base interactions energy: -216.885 where: short stacking energy: -101.461 Base-Backbone interact. energy: -2.115 local terms energy: -104.006908 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -26.549 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: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -319.205221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.205221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.205221 (E_RNA) where: Base-Base interactions energy: -207.822 where: short stacking energy: -92.088 Base-Backbone interact. energy: -1.485 local terms energy: -109.897796 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -22.864 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: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -306.528898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.528898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.917261 (E_RNA) where: Base-Base interactions energy: -212.882 where: short stacking energy: -101.265 Base-Backbone interact. energy: 1.693 local terms energy: -95.728012 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -19.504 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -296.278852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.278852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.516762 (E_RNA) where: Base-Base interactions energy: -195.602 where: short stacking energy: -98.276 Base-Backbone interact. energy: -0.969 local terms energy: -99.945851 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -26.041 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: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -219.372690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.372690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.439484 (E_RNA) where: Base-Base interactions energy: -130.487 where: short stacking energy: -66.231 Base-Backbone interact. energy: -0.888 local terms energy: -88.064768 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -18.327 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -203.767793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.767793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.767793 (E_RNA) where: Base-Base interactions energy: -111.490 where: short stacking energy: -56.321 Base-Backbone interact. energy: -0.399 local terms energy: -91.879645 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -11.290 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: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -363.392855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.392855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.489090 (E_RNA) where: Base-Base interactions energy: -241.278 where: short stacking energy: -119.453 Base-Backbone interact. energy: -0.777 local terms energy: -121.434112 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -375.341076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.341076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.387005 (E_RNA) where: Base-Base interactions energy: -251.848 where: short stacking energy: -112.912 Base-Backbone interact. energy: -1.795 local terms energy: -121.743358 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -29.015 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: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -347.810324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.810324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.894841 (E_RNA) where: Base-Base interactions energy: -230.019 where: short stacking energy: -115.898 Base-Backbone interact. energy: -0.227 local terms energy: -117.648425 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -30.115 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -340.645097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.645097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.808101 (E_RNA) where: Base-Base interactions energy: -222.364 where: short stacking energy: -115.090 Base-Backbone interact. energy: -0.327 local terms energy: -118.117393 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -28.192 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -326.950946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.950946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.958942 (E_RNA) where: Base-Base interactions energy: -220.307 where: short stacking energy: -100.827 Base-Backbone interact. energy: -0.562 local terms energy: -106.089674 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -21.233 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: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -319.186156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.186156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.295095 (E_RNA) where: Base-Base interactions energy: -207.154 where: short stacking energy: -95.462 Base-Backbone interact. energy: -0.556 local terms energy: -111.584694 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -28.083 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: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -293.267688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.267688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.363579 (E_RNA) where: Base-Base interactions energy: -197.501 where: short stacking energy: -85.375 Base-Backbone interact. energy: -0.319 local terms energy: -95.543199 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -17.908 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: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -296.386413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.386413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.518910 (E_RNA) where: Base-Base interactions energy: -201.690 where: short stacking energy: -91.738 Base-Backbone interact. energy: -1.097 local terms energy: -93.732669 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -18.677 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: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -224.248324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.248324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.468415 (E_RNA) where: Base-Base interactions energy: -120.925 where: short stacking energy: -68.437 Base-Backbone interact. energy: -0.069 local terms energy: -103.474260 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -209.698621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.698621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.701000 (E_RNA) where: Base-Base interactions energy: -118.348 where: short stacking energy: -56.251 Base-Backbone interact. energy: -0.748 local terms energy: -90.605493 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -10.245 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -368.811518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.811518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.884677 (E_RNA) where: Base-Base interactions energy: -239.590 where: short stacking energy: -122.677 Base-Backbone interact. energy: -0.191 local terms energy: -129.103173 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -34.040 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: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -375.344505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.344505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.763173 (E_RNA) where: Base-Base interactions energy: -250.396 where: short stacking energy: -122.175 Base-Backbone interact. energy: 1.111 local terms energy: -126.478513 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -30.000 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: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -356.544832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.544832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.666365 (E_RNA) where: Base-Base interactions energy: -234.669 where: short stacking energy: -117.387 Base-Backbone interact. energy: -1.859 local terms energy: -120.138533 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -29.942 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -324.285964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.285964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.424219 (E_RNA) where: Base-Base interactions energy: -221.431 where: short stacking energy: -109.999 Base-Backbone interact. energy: -0.487 local terms energy: -102.505709 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -26.121 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -330.718196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.718196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.729594 (E_RNA) where: Base-Base interactions energy: -219.100 where: short stacking energy: -102.152 Base-Backbone interact. energy: -0.373 local terms energy: -111.257056 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -23.971 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: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -319.336918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.336918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.479269 (E_RNA) where: Base-Base interactions energy: -199.199 where: short stacking energy: -94.763 Base-Backbone interact. energy: -0.385 local terms energy: -119.894563 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -25.917 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: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -299.726365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.726365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.835653 (E_RNA) where: Base-Base interactions energy: -202.109 where: short stacking energy: -101.015 Base-Backbone interact. energy: -0.104 local terms energy: -97.622533 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -288.739717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.739717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.739717 (E_RNA) where: Base-Base interactions energy: -198.354 where: short stacking energy: -92.408 Base-Backbone interact. energy: -0.256 local terms energy: -90.130159 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -26.886 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: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -209.864037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.864037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.864037 (E_RNA) where: Base-Base interactions energy: -122.688 where: short stacking energy: -60.686 Base-Backbone interact. energy: -0.368 local terms energy: -86.808095 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -11.187 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: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -212.607883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.607883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.732261 (E_RNA) where: Base-Base interactions energy: -131.654 where: short stacking energy: -68.983 Base-Backbone interact. energy: 0.890 local terms energy: -81.967776 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -11.964 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -381.458757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.458757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.549150 (E_RNA) where: Base-Base interactions energy: -265.885 where: short stacking energy: -122.488 Base-Backbone interact. energy: -1.158 local terms energy: -114.506206 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -27.606 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: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -352.463337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.463337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.477995 (E_RNA) where: Base-Base interactions energy: -231.372 where: short stacking energy: -114.675 Base-Backbone interact. energy: -0.285 local terms energy: -120.821059 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -353.552245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.552245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.569884 (E_RNA) where: Base-Base interactions energy: -237.682 where: short stacking energy: -115.795 Base-Backbone interact. energy: -0.662 local terms energy: -115.225714 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -30.805 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: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -332.608997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.608997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.608997 (E_RNA) where: Base-Base interactions energy: -223.072 where: short stacking energy: -102.509 Base-Backbone interact. energy: -3.270 local terms energy: -106.267455 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -23.000 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: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -331.983843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.983843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.302052 (E_RNA) where: Base-Base interactions energy: -221.998 where: short stacking energy: -106.801 Base-Backbone interact. energy: -1.827 local terms energy: -108.477305 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -25.586 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: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -326.000040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.000040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.131659 (E_RNA) where: Base-Base interactions energy: -215.383 where: short stacking energy: -97.370 Base-Backbone interact. energy: -0.769 local terms energy: -109.979507 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -313.833158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.833158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.833500 (E_RNA) where: Base-Base interactions energy: -205.219 where: short stacking energy: -89.960 Base-Backbone interact. energy: 0.225 local terms energy: -108.839331 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -24.598 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: 358 Temperature: 1.250000 Total energy: -288.953975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.953975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.062843 (E_RNA) where: Base-Base interactions energy: -184.840 where: short stacking energy: -89.855 Base-Backbone interact. energy: -0.617 local terms energy: -103.605623 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -215.518528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.518528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.548463 (E_RNA) where: Base-Base interactions energy: -132.608 where: short stacking energy: -69.228 Base-Backbone interact. energy: 1.046 local terms energy: -83.986804 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: -17.984 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: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -210.512038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.512038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.610159 (E_RNA) where: Base-Base interactions energy: -132.668 where: short stacking energy: -66.066 Base-Backbone interact. energy: -0.316 local terms energy: -77.626663 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -15.073 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: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -381.713078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.713078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.713078 (E_RNA) where: Base-Base interactions energy: -260.822 where: short stacking energy: -114.990 Base-Backbone interact. energy: 2.065 local terms energy: -122.955464 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -24.676 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: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -358.385108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.385108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.490684 (E_RNA) where: Base-Base interactions energy: -237.230 where: short stacking energy: -118.144 Base-Backbone interact. energy: -1.333 local terms energy: -119.927706 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -31.962 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -349.830663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.830663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.081809 (E_RNA) where: Base-Base interactions energy: -228.166 where: short stacking energy: -108.731 Base-Backbone interact. energy: -0.097 local terms energy: -121.819167 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -29.692 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: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -342.446463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.446463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.459831 (E_RNA) where: Base-Base interactions energy: -229.350 where: short stacking energy: -113.747 Base-Backbone interact. energy: -2.122 local terms energy: -110.988033 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -33.651 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: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -326.713029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.713029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.739637 (E_RNA) where: Base-Base interactions energy: -219.671 where: short stacking energy: -105.051 Base-Backbone interact. energy: -0.454 local terms energy: -106.614943 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -28.384 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: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -335.151633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.151633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.308402 (E_RNA) where: Base-Base interactions energy: -211.637 where: short stacking energy: -107.124 Base-Backbone interact. energy: -1.180 local terms energy: -122.491600 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -299.836826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.836826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.871227 (E_RNA) where: Base-Base interactions energy: -195.113 where: short stacking energy: -88.392 Base-Backbone interact. energy: -1.989 local terms energy: -102.769962 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -18.898 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -291.404105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.404105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.485310 (E_RNA) where: Base-Base interactions energy: -197.938 where: short stacking energy: -81.162 Base-Backbone interact. energy: -0.175 local terms energy: -93.372753 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -21.349 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: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -222.407340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.407340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.547866 (E_RNA) where: Base-Base interactions energy: -145.775 where: short stacking energy: -68.535 Base-Backbone interact. energy: -0.181 local terms energy: -76.591721 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -6.951 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -207.313365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.313365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.556648 (E_RNA) where: Base-Base interactions energy: -122.544 where: short stacking energy: -71.405 Base-Backbone interact. energy: -0.749 local terms energy: -84.263840 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -11.999 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: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -387.761121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.761121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.817759 (E_RNA) where: Base-Base interactions energy: -265.919 where: short stacking energy: -130.889 Base-Backbone interact. energy: -0.466 local terms energy: -121.432895 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -34.024 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: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -355.601972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.601972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.961722 (E_RNA) where: Base-Base interactions energy: -231.441 where: short stacking energy: -113.444 Base-Backbone interact. energy: -0.688 local terms energy: -123.832339 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -350.852884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.852884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.905881 (E_RNA) where: Base-Base interactions energy: -236.902 where: short stacking energy: -118.946 Base-Backbone interact. energy: -0.313 local terms energy: -113.691530 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -25.278 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: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -347.086957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.086957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.168437 (E_RNA) where: Base-Base interactions energy: -227.291 where: short stacking energy: -109.928 Base-Backbone interact. energy: 0.145 local terms energy: -120.022910 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -30.267 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: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -346.820579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.820579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.850233 (E_RNA) where: Base-Base interactions energy: -226.192 where: short stacking energy: -108.540 Base-Backbone interact. energy: -0.364 local terms energy: -120.294767 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -29.144 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: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -322.944134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.944134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.060485 (E_RNA) where: Base-Base interactions energy: -213.411 where: short stacking energy: -105.305 Base-Backbone interact. energy: -2.056 local terms energy: -107.593617 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -31.344 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: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -310.727243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.727243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.863488 (E_RNA) where: Base-Base interactions energy: -200.628 where: short stacking energy: -95.947 Base-Backbone interact. energy: -1.467 local terms energy: -108.767989 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -23.728 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -298.729687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.729687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.912678 (E_RNA) where: Base-Base interactions energy: -193.147 where: short stacking energy: -91.644 Base-Backbone interact. energy: -0.283 local terms energy: -105.482091 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -21.967 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: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -217.950457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.950457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.127543 (E_RNA) where: Base-Base interactions energy: -137.014 where: short stacking energy: -85.141 Base-Backbone interact. energy: -0.093 local terms energy: -81.020133 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -11.935 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -17.484 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: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -194.456413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.456413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.674732 (E_RNA) where: Base-Base interactions energy: -106.678 where: short stacking energy: -60.312 Base-Backbone interact. energy: 1.457 local terms energy: -89.453820 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -12.142 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: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -395.352255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.352255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.369529 (E_RNA) where: Base-Base interactions energy: -272.273 where: short stacking energy: -123.436 Base-Backbone interact. energy: -0.933 local terms energy: -122.163506 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -33.828 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: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -385.291533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.291533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.344855 (E_RNA) where: Base-Base interactions energy: -258.502 where: short stacking energy: -119.853 Base-Backbone interact. energy: -1.347 local terms energy: -125.495143 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -31.846 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: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -352.652492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.652492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.712424 (E_RNA) where: Base-Base interactions energy: -240.542 where: short stacking energy: -117.357 Base-Backbone interact. energy: -1.846 local terms energy: -110.324434 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -27.287 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: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -344.556960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.556960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.662493 (E_RNA) where: Base-Base interactions energy: -233.409 where: short stacking energy: -107.253 Base-Backbone interact. energy: 2.060 local terms energy: -113.313183 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -31.941 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: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -351.957024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.957024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.421825 (E_RNA) where: Base-Base interactions energy: -239.930 where: short stacking energy: -118.604 Base-Backbone interact. energy: -0.718 local terms energy: -111.774155 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -29.077 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: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -313.851361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.851361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.991176 (E_RNA) where: Base-Base interactions energy: -208.357 where: short stacking energy: -98.033 Base-Backbone interact. energy: -0.463 local terms energy: -105.170831 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -27.487 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: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -305.181083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.181083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.529482 (E_RNA) where: Base-Base interactions energy: -205.243 where: short stacking energy: -100.392 Base-Backbone interact. energy: -1.303 local terms energy: -98.983805 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -25.962 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -290.606160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.606160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.689784 (E_RNA) where: Base-Base interactions energy: -192.565 where: short stacking energy: -89.182 Base-Backbone interact. energy: 0.169 local terms energy: -98.293506 where: bonds (distance) C4'-P energy: -11.525 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -23.142 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: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -193.836154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.836154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.866646 (E_RNA) where: Base-Base interactions energy: -105.980 where: short stacking energy: -50.722 Base-Backbone interact. energy: -0.308 local terms energy: -87.578819 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -8.041 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: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -205.100361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.100361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.199784 (E_RNA) where: Base-Base interactions energy: -124.306 where: short stacking energy: -66.260 Base-Backbone interact. energy: -0.224 local terms energy: -80.670690 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -18.994 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: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -380.711865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.711865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.726559 (E_RNA) where: Base-Base interactions energy: -265.720 where: short stacking energy: -120.321 Base-Backbone interact. energy: -0.172 local terms energy: -114.834836 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -30.541 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -380.367255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.367255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.367255 (E_RNA) where: Base-Base interactions energy: -257.967 where: short stacking energy: -116.441 Base-Backbone interact. energy: -1.190 local terms energy: -121.210619 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -28.576 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: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -355.794177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.794177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.885821 (E_RNA) where: Base-Base interactions energy: -231.593 where: short stacking energy: -105.453 Base-Backbone interact. energy: -1.717 local terms energy: -122.576111 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -27.702 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: 362 Temperature: 1.050000 Total energy: -341.386041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.386041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.437599 (E_RNA) where: Base-Base interactions energy: -226.055 where: short stacking energy: -109.358 Base-Backbone interact. energy: -1.279 local terms energy: -114.103581 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -27.662 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: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -322.327326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.327326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.453446 (E_RNA) where: Base-Base interactions energy: -212.973 where: short stacking energy: -96.275 Base-Backbone interact. energy: -0.844 local terms energy: -108.635677 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -19.673 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: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -332.392367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.392367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.004283 (E_RNA) where: Base-Base interactions energy: -227.662 where: short stacking energy: -105.958 Base-Backbone interact. energy: -0.170 local terms energy: -105.171898 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -27.053 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -327.064441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.064441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.153704 (E_RNA) where: Base-Base interactions energy: -224.940 where: short stacking energy: -93.678 Base-Backbone interact. energy: -0.575 local terms energy: -101.638574 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -24.080 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: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -295.988469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.988469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.405883 (E_RNA) where: Base-Base interactions energy: -194.557 where: short stacking energy: -94.360 Base-Backbone interact. energy: 0.181 local terms energy: -102.029689 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -215.002655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.002655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.079105 (E_RNA) where: Base-Base interactions energy: -116.443 where: short stacking energy: -58.386 Base-Backbone interact. energy: -1.071 local terms energy: -97.565259 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -14.287 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: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -195.414687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.414687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.582373 (E_RNA) where: Base-Base interactions energy: -110.647 where: short stacking energy: -58.239 Base-Backbone interact. energy: -0.653 local terms energy: -84.282428 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -9.536 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: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -394.949539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.949539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.151865 (E_RNA) where: Base-Base interactions energy: -267.902 where: short stacking energy: -124.863 Base-Backbone interact. energy: -0.932 local terms energy: -126.317387 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -33.939 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: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -374.082895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.082895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.088102 (E_RNA) where: Base-Base interactions energy: -252.247 where: short stacking energy: -113.594 Base-Backbone interact. energy: -1.143 local terms energy: -120.697132 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -27.980 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: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -353.293640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.293640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.431791 (E_RNA) where: Base-Base interactions energy: -239.105 where: short stacking energy: -116.681 Base-Backbone interact. energy: -1.526 local terms energy: -112.801420 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -30.508 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -342.191891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.191891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.305088 (E_RNA) where: Base-Base interactions energy: -227.022 where: short stacking energy: -107.195 Base-Backbone interact. energy: -0.823 local terms energy: -114.459826 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -21.945 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -336.906148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.906148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.108219 (E_RNA) where: Base-Base interactions energy: -214.765 where: short stacking energy: -104.891 Base-Backbone interact. energy: 0.480 local terms energy: -122.823627 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -28.118 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -335.526016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.526016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.731768 (E_RNA) where: Base-Base interactions energy: -221.701 where: short stacking energy: -111.150 Base-Backbone interact. energy: 0.714 local terms energy: -114.744609 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -29.270 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -328.774526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.774526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.780437 (E_RNA) where: Base-Base interactions energy: -227.620 where: short stacking energy: -109.924 Base-Backbone interact. energy: -0.457 local terms energy: -100.702834 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -23.816 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: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -300.467361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.467361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.681926 (E_RNA) where: Base-Base interactions energy: -205.467 where: short stacking energy: -101.446 Base-Backbone interact. energy: -0.082 local terms energy: -95.133084 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -27.080 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: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -220.524507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.524507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.579931 (E_RNA) where: Base-Base interactions energy: -131.444 where: short stacking energy: -68.136 Base-Backbone interact. energy: -0.010 local terms energy: -89.125477 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -9.050 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: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -192.888610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.888610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.190481 (E_RNA) where: Base-Base interactions energy: -112.820 where: short stacking energy: -60.285 Base-Backbone interact. energy: -0.564 local terms energy: -79.806501 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -12.512 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: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -394.256190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.256190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.358088 (E_RNA) where: Base-Base interactions energy: -262.942 where: short stacking energy: -123.449 Base-Backbone interact. energy: -1.676 local terms energy: -129.740125 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -33.790 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: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -383.098395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.098395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.126710 (E_RNA) where: Base-Base interactions energy: -257.105 where: short stacking energy: -109.192 Base-Backbone interact. energy: -1.516 local terms energy: -124.505650 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -30.641 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: 364 Temperature: 1.000000 Total energy: -365.022679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.022679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.208558 (E_RNA) where: Base-Base interactions energy: -245.158 where: short stacking energy: -117.647 Base-Backbone interact. energy: -3.214 local terms energy: -116.836292 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -26.097 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: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -350.463561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.463561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.487455 (E_RNA) where: Base-Base interactions energy: -231.454 where: short stacking energy: -105.256 Base-Backbone interact. energy: 1.034 local terms energy: -120.067475 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -31.377 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: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -340.080668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.080668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.216703 (E_RNA) where: Base-Base interactions energy: -221.361 where: short stacking energy: -99.520 Base-Backbone interact. energy: -1.483 local terms energy: -117.372482 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -322.200461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.200461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.233021 (E_RNA) where: Base-Base interactions energy: -216.017 where: short stacking energy: -93.921 Base-Backbone interact. energy: -0.716 local terms energy: -105.500578 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -25.774 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -314.543379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.543379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.730589 (E_RNA) where: Base-Base interactions energy: -221.271 where: short stacking energy: -93.853 Base-Backbone interact. energy: -0.277 local terms energy: -93.183043 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -21.377 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -309.035604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.035604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.384007 (E_RNA) where: Base-Base interactions energy: -204.177 where: short stacking energy: -95.219 Base-Backbone interact. energy: -0.990 local terms energy: -104.217236 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -220.949031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.949031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.154424 (E_RNA) where: Base-Base interactions energy: -140.348 where: short stacking energy: -79.542 Base-Backbone interact. energy: -0.619 local terms energy: -80.187798 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -6.833 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -12.823 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: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -213.024349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.024349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.377977 (E_RNA) where: Base-Base interactions energy: -123.055 where: short stacking energy: -74.333 Base-Backbone interact. energy: -0.341 local terms energy: -89.982360 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -9.977 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: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -397.266071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.266071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.321945 (E_RNA) where: Base-Base interactions energy: -267.289 where: short stacking energy: -123.525 Base-Backbone interact. energy: 0.936 local terms energy: -130.969461 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -33.902 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -382.973742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.973742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.068077 (E_RNA) where: Base-Base interactions energy: -261.701 where: short stacking energy: -119.753 Base-Backbone interact. energy: -2.021 local terms energy: -119.346363 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -35.441 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: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -342.833085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.833085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.839765 (E_RNA) where: Base-Base interactions energy: -232.321 where: short stacking energy: -108.843 Base-Backbone interact. energy: 0.346 local terms energy: -110.865419 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -29.049 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: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -337.104905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.104905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.133782 (E_RNA) where: Base-Base interactions energy: -217.823 where: short stacking energy: -117.133 Base-Backbone interact. energy: -0.880 local terms energy: -118.430715 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -29.345 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: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -318.760912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.760912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.782230 (E_RNA) where: Base-Base interactions energy: -215.042 where: short stacking energy: -97.120 Base-Backbone interact. energy: -0.674 local terms energy: -103.066204 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -25.357 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -320.392819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.392819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.452378 (E_RNA) where: Base-Base interactions energy: -221.847 where: short stacking energy: -104.351 Base-Backbone interact. energy: -0.665 local terms energy: -97.940557 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -24.746 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: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -311.267116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.267116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.525245 (E_RNA) where: Base-Base interactions energy: -211.069 where: short stacking energy: -97.583 Base-Backbone interact. energy: -0.533 local terms energy: -99.922973 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -11.112 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -25.682 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: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -220.625159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.625159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.760232 (E_RNA) where: Base-Base interactions energy: -135.602 where: short stacking energy: -78.206 Base-Backbone interact. energy: -0.063 local terms energy: -85.095118 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -13.238 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -17.243 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: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -278.227318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.227318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.117551 (E_RNA) where: Base-Base interactions energy: -180.239 where: short stacking energy: -81.153 Base-Backbone interact. energy: -0.364 local terms energy: -98.514128 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -17.294 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -200.410560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.410560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.608703 (E_RNA) where: Base-Base interactions energy: -124.241 where: short stacking energy: -72.796 Base-Backbone interact. energy: -0.137 local terms energy: -76.230491 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -12.981 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -398.110290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.110290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.110290 (E_RNA) where: Base-Base interactions energy: -267.519 where: short stacking energy: -123.895 Base-Backbone interact. energy: -1.111 local terms energy: -129.479927 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -33.176 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: 366 Temperature: 0.950000 Total energy: -389.080854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.080854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.099356 (E_RNA) where: Base-Base interactions energy: -259.321 where: short stacking energy: -118.036 Base-Backbone interact. energy: -1.694 local terms energy: -128.083931 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -31.703 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: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -372.160448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.160448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.249105 (E_RNA) where: Base-Base interactions energy: -247.432 where: short stacking energy: -122.706 Base-Backbone interact. energy: -0.608 local terms energy: -124.208611 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -36.287 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: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -335.065006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.065006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.144604 (E_RNA) where: Base-Base interactions energy: -215.892 where: short stacking energy: -115.015 Base-Backbone interact. energy: 0.860 local terms energy: -120.112909 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -32.142 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: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -334.635562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.635562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.784781 (E_RNA) where: Base-Base interactions energy: -222.841 where: short stacking energy: -102.586 Base-Backbone interact. energy: -0.733 local terms energy: -111.210399 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -25.335 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: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -319.462181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.462181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.622420 (E_RNA) where: Base-Base interactions energy: -214.243 where: short stacking energy: -99.805 Base-Backbone interact. energy: -0.961 local terms energy: -104.418873 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -24.645 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: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -307.427979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.427979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.558592 (E_RNA) where: Base-Base interactions energy: -204.809 where: short stacking energy: -90.588 Base-Backbone interact. energy: -0.372 local terms energy: -102.377384 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -23.911 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: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -227.988258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.988258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.083606 (E_RNA) where: Base-Base interactions energy: -134.295 where: short stacking energy: -66.094 Base-Backbone interact. energy: -0.954 local terms energy: -92.834620 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -11.311 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -292.598586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.598586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.660969 (E_RNA) where: Base-Base interactions energy: -197.057 where: short stacking energy: -89.433 Base-Backbone interact. energy: 0.982 local terms energy: -96.585624 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -23.394 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: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -227.447965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.447965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.607232 (E_RNA) where: Base-Base interactions energy: -134.671 where: short stacking energy: -69.320 Base-Backbone interact. energy: 0.059 local terms energy: -92.995304 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -18.827 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -391.833951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.833951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.880693 (E_RNA) where: Base-Base interactions energy: -265.870 where: short stacking energy: -124.827 Base-Backbone interact. energy: -0.478 local terms energy: -125.532932 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -31.304 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: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -385.022853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.022853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.036242 (E_RNA) where: Base-Base interactions energy: -269.920 where: short stacking energy: -127.411 Base-Backbone interact. energy: -0.341 local terms energy: -114.774971 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -33.031 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: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -373.566460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.566460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.806215 (E_RNA) where: Base-Base interactions energy: -244.065 where: short stacking energy: -122.337 Base-Backbone interact. energy: -0.819 local terms energy: -128.921790 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -31.851 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -337.849097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.849097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.016977 (E_RNA) where: Base-Base interactions energy: -220.365 where: short stacking energy: -101.605 Base-Backbone interact. energy: -0.645 local terms energy: -117.006982 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -26.099 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: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -327.333057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.333057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.387545 (E_RNA) where: Base-Base interactions energy: -213.790 where: short stacking energy: -94.230 Base-Backbone interact. energy: 1.751 local terms energy: -115.348469 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -25.783 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: 367 Temperature: 1.150000 Total energy: -308.318716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.318716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.396632 (E_RNA) where: Base-Base interactions energy: -204.658 where: short stacking energy: -106.799 Base-Backbone interact. energy: -0.021 local terms energy: -103.717602 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -22.825 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: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -299.964415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.964415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.226627 (E_RNA) where: Base-Base interactions energy: -198.368 where: short stacking energy: -92.198 Base-Backbone interact. energy: -0.771 local terms energy: -101.087656 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -27.155 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -293.460089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.460089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.460089 (E_RNA) where: Base-Base interactions energy: -197.622 where: short stacking energy: -82.774 Base-Backbone interact. energy: -0.731 local terms energy: -95.106722 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -19.036 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: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -209.788193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.788193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.130554 (E_RNA) where: Base-Base interactions energy: -125.851 where: short stacking energy: -61.109 Base-Backbone interact. energy: -1.145 local terms energy: -83.134695 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -12.329 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -15.185 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: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -194.635863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.635863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.082360 (E_RNA) where: Base-Base interactions energy: -113.233 where: short stacking energy: -65.117 Base-Backbone interact. energy: -0.379 local terms energy: -81.470930 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -14.465 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -371.827852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.827852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.921621 (E_RNA) where: Base-Base interactions energy: -262.334 where: short stacking energy: -110.590 Base-Backbone interact. energy: -0.286 local terms energy: -109.301062 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -27.877 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: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -383.492865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.492865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.697905 (E_RNA) where: Base-Base interactions energy: -255.009 where: short stacking energy: -117.861 Base-Backbone interact. energy: -0.706 local terms energy: -127.982846 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -31.816 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: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -337.128550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.128550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.222519 (E_RNA) where: Base-Base interactions energy: -222.838 where: short stacking energy: -108.908 Base-Backbone interact. energy: -0.175 local terms energy: -114.209151 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -25.721 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: 368 Temperature: 1.050000 Total energy: -341.332293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.332293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.352060 (E_RNA) where: Base-Base interactions energy: -222.926 where: short stacking energy: -113.143 Base-Backbone interact. energy: 0.544 local terms energy: -118.969881 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -30.078 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: 368 Temperature: 1.100000 Total energy: -328.308430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.308430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.451694 (E_RNA) where: Base-Base interactions energy: -219.405 where: short stacking energy: -110.810 Base-Backbone interact. energy: -0.819 local terms energy: -108.227924 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -26.764 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: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -309.681610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.681610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.031114 (E_RNA) where: Base-Base interactions energy: -198.472 where: short stacking energy: -101.505 Base-Backbone interact. energy: -0.079 local terms energy: -111.480528 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -24.096 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -322.747781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.747781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.839323 (E_RNA) where: Base-Base interactions energy: -205.287 where: short stacking energy: -96.918 Base-Backbone interact. energy: -1.263 local terms energy: -116.288682 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -26.427 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: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -302.560236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.560236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.670047 (E_RNA) where: Base-Base interactions energy: -209.510 where: short stacking energy: -90.927 Base-Backbone interact. energy: -0.534 local terms energy: -92.625633 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -21.289 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: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -209.384572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.384572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.443334 (E_RNA) where: Base-Base interactions energy: -139.149 where: short stacking energy: -74.332 Base-Backbone interact. energy: -0.043 local terms energy: -70.250991 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -2.586 tors. eta vs tors. theta energy: -13.862 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: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -270.737514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.737514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.979972 (E_RNA) where: Base-Base interactions energy: -182.880 where: short stacking energy: -81.739 Base-Backbone interact. energy: -0.017 local terms energy: -88.083290 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -21.966 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: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -383.486326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.486326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.545330 (E_RNA) where: Base-Base interactions energy: -274.764 where: short stacking energy: -122.950 Base-Backbone interact. energy: -0.385 local terms energy: -108.396631 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -29.791 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: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -391.509436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.509436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.601728 (E_RNA) where: Base-Base interactions energy: -260.705 where: short stacking energy: -112.002 Base-Backbone interact. energy: -1.002 local terms energy: -129.894694 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -31.671 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -338.965886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.965886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.100154 (E_RNA) where: Base-Base interactions energy: -220.870 where: short stacking energy: -111.365 Base-Backbone interact. energy: -0.061 local terms energy: -118.168897 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -22.542 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: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -350.784672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.784672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.847784 (E_RNA) where: Base-Base interactions energy: -226.970 where: short stacking energy: -115.486 Base-Backbone interact. energy: -0.319 local terms energy: -123.559323 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -28.046 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: 369 Temperature: 1.100000 Total energy: -336.438414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.438414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.461123 (E_RNA) where: Base-Base interactions energy: -230.062 where: short stacking energy: -107.031 Base-Backbone interact. energy: -0.356 local terms energy: -106.043273 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -25.357 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: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -320.576386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.576386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.598578 (E_RNA) where: Base-Base interactions energy: -215.023 where: short stacking energy: -103.744 Base-Backbone interact. energy: -0.388 local terms energy: -105.187237 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -23.911 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: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -306.220217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.220217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.576057 (E_RNA) where: Base-Base interactions energy: -207.732 where: short stacking energy: -98.733 Base-Backbone interact. energy: -0.463 local terms energy: -98.380966 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -20.153 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: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -264.152309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.152309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.320603 (E_RNA) where: Base-Base interactions energy: -172.823 where: short stacking energy: -77.202 Base-Backbone interact. energy: -0.503 local terms energy: -90.994317 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -16.632 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: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -207.018561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.018561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.024499 (E_RNA) where: Base-Base interactions energy: -121.253 where: short stacking energy: -66.906 Base-Backbone interact. energy: -0.104 local terms energy: -85.667656 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -17.556 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: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -284.591516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.591516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.835232 (E_RNA) where: Base-Base interactions energy: -195.971 where: short stacking energy: -86.987 Base-Backbone interact. energy: -1.225 local terms energy: -87.639198 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -19.489 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -388.048893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.048893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.090376 (E_RNA) where: Base-Base interactions energy: -262.020 where: short stacking energy: -121.186 Base-Backbone interact. energy: -1.007 local terms energy: -125.062851 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -30.839 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -384.139850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.139850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.161402 (E_RNA) where: Base-Base interactions energy: -260.406 where: short stacking energy: -117.273 Base-Backbone interact. energy: -0.896 local terms energy: -122.859494 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -30.736 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: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -362.145761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.145761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.145761 (E_RNA) where: Base-Base interactions energy: -243.532 where: short stacking energy: -115.818 Base-Backbone interact. energy: -1.100 local terms energy: -117.513841 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -29.063 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: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -337.365668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.365668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.477390 (E_RNA) where: Base-Base interactions energy: -224.298 where: short stacking energy: -111.871 Base-Backbone interact. energy: -0.187 local terms energy: -112.992455 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -27.562 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: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -329.365104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.365104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.438069 (E_RNA) where: Base-Base interactions energy: -219.435 where: short stacking energy: -106.097 Base-Backbone interact. energy: -1.013 local terms energy: -108.990391 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -29.524 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -338.467440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.467440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.497108 (E_RNA) where: Base-Base interactions energy: -221.694 where: short stacking energy: -105.494 Base-Backbone interact. energy: -0.272 local terms energy: -116.531798 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -29.482 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: 370 Temperature: 1.200000 Total energy: -297.226839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.226839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.321195 (E_RNA) where: Base-Base interactions energy: -198.681 where: short stacking energy: -88.949 Base-Backbone interact. energy: -0.162 local terms energy: -98.477725 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -23.450 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: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -275.415324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.415324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.508875 (E_RNA) where: Base-Base interactions energy: -182.724 where: short stacking energy: -85.046 Base-Backbone interact. energy: -0.128 local terms energy: -92.656670 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -17.307 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: 370 Temperature: 1.300000 Total energy: -277.355906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.355906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.442678 (E_RNA) where: Base-Base interactions energy: -185.323 where: short stacking energy: -87.276 Base-Backbone interact. energy: 0.820 local terms energy: -92.939752 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -20.523 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: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -190.919949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.919949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.002789 (E_RNA) where: Base-Base interactions energy: -103.856 where: short stacking energy: -57.877 Base-Backbone interact. energy: -0.015 local terms energy: -87.132490 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -13.126 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -393.456079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.456079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.609145 (E_RNA) where: Base-Base interactions energy: -264.968 where: short stacking energy: -119.521 Base-Backbone interact. energy: -0.476 local terms energy: -128.164571 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -32.151 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: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -398.282196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.282196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.867498 (E_RNA) where: Base-Base interactions energy: -265.383 where: short stacking energy: -123.018 Base-Backbone interact. energy: -2.423 local terms energy: -131.061084 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -368.353601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.353601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.353601 (E_RNA) where: Base-Base interactions energy: -248.316 where: short stacking energy: -114.445 Base-Backbone interact. energy: -0.813 local terms energy: -119.224129 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -28.055 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: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -340.090297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.090297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.293467 (E_RNA) where: Base-Base interactions energy: -215.209 where: short stacking energy: -101.397 Base-Backbone interact. energy: -1.544 local terms energy: -123.540124 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -30.834 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: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -351.374688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.374688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.536572 (E_RNA) where: Base-Base interactions energy: -233.013 where: short stacking energy: -110.773 Base-Backbone interact. energy: -1.028 local terms energy: -117.495080 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -27.102 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: 371 Temperature: 1.150000 Total energy: -316.223964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.223964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.302293 (E_RNA) where: Base-Base interactions energy: -207.812 where: short stacking energy: -106.796 Base-Backbone interact. energy: 0.461 local terms energy: -108.951297 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -20.869 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: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -305.220390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.220390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.322784 (E_RNA) where: Base-Base interactions energy: -200.717 where: short stacking energy: -96.297 Base-Backbone interact. energy: -0.497 local terms energy: -104.108640 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -20.987 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: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -288.820999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.820999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.891539 (E_RNA) where: Base-Base interactions energy: -192.834 where: short stacking energy: -87.441 Base-Backbone interact. energy: -0.193 local terms energy: -95.864205 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -20.447 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: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -213.272702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.272702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.402994 (E_RNA) where: Base-Base interactions energy: -126.240 where: short stacking energy: -69.199 Base-Backbone interact. energy: -0.246 local terms energy: -86.916647 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -14.688 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: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -194.822564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.822564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.967682 (E_RNA) where: Base-Base interactions energy: -118.260 where: short stacking energy: -69.026 Base-Backbone interact. energy: -0.290 local terms energy: -76.418591 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -11.842 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: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -394.072010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.072010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.193146 (E_RNA) where: Base-Base interactions energy: -262.934 where: short stacking energy: -121.505 Base-Backbone interact. energy: -0.860 local terms energy: -130.398431 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -34.694 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: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -388.946896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.946896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.017021 (E_RNA) where: Base-Base interactions energy: -258.914 where: short stacking energy: -121.768 Base-Backbone interact. energy: -0.337 local terms energy: -129.766590 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -35.620 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: 372 Temperature: 1.000000 Total energy: -347.960426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.960426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.979358 (E_RNA) where: Base-Base interactions energy: -226.078 where: short stacking energy: -118.163 Base-Backbone interact. energy: -0.930 local terms energy: -120.971311 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -29.698 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: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -349.741417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.741417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.757723 (E_RNA) where: Base-Base interactions energy: -244.103 where: short stacking energy: -106.821 Base-Backbone interact. energy: -0.796 local terms energy: -104.858213 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -20.642 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: 372 Temperature: 1.100000 Total energy: -332.353038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.353038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.403154 (E_RNA) where: Base-Base interactions energy: -228.210 where: short stacking energy: -114.140 Base-Backbone interact. energy: -0.423 local terms energy: -103.770595 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -30.871 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: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -354.589313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.589313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.718704 (E_RNA) where: Base-Base interactions energy: -242.010 where: short stacking energy: -101.857 Base-Backbone interact. energy: -1.654 local terms energy: -111.054322 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -31.246 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: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -293.516662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.516662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.608728 (E_RNA) where: Base-Base interactions energy: -192.733 where: short stacking energy: -91.088 Base-Backbone interact. energy: -0.318 local terms energy: -100.557067 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -25.215 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: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -284.741798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.741798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.911391 (E_RNA) where: Base-Base interactions energy: -188.337 where: short stacking energy: -86.084 Base-Backbone interact. energy: -0.467 local terms energy: -96.107338 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -21.090 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: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -222.860242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.860242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.003160 (E_RNA) where: Base-Base interactions energy: -127.217 where: short stacking energy: -71.272 Base-Backbone interact. energy: 4.833 local terms energy: -100.618348 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -14.749 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: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -238.529278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.529278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.880711 (E_RNA) where: Base-Base interactions energy: -132.871 where: short stacking energy: -83.354 Base-Backbone interact. energy: 1.140 local terms energy: -107.149883 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -23.009 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: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -396.162574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.162574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.223603 (E_RNA) where: Base-Base interactions energy: -270.322 where: short stacking energy: -126.955 Base-Backbone interact. energy: -0.430 local terms energy: -125.471325 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -31.181 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: 373 Temperature: 0.950000 Total energy: -359.322449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.322449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.429636 (E_RNA) where: Base-Base interactions energy: -233.286 where: short stacking energy: -120.928 Base-Backbone interact. energy: 0.680 local terms energy: -126.823535 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -32.455 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: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -367.881500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.881500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.881500 (E_RNA) where: Base-Base interactions energy: -236.193 where: short stacking energy: -117.380 Base-Backbone interact. energy: -0.335 local terms energy: -131.354036 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -36.315 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: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -351.317121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.317121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.431174 (E_RNA) where: Base-Base interactions energy: -230.315 where: short stacking energy: -107.129 Base-Backbone interact. energy: -2.640 local terms energy: -118.476531 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -23.399 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: 373 Temperature: 1.100000 Total energy: -326.513894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.513894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.549344 (E_RNA) where: Base-Base interactions energy: -209.458 where: short stacking energy: -101.235 Base-Backbone interact. energy: -0.829 local terms energy: -116.262380 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -30.119 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: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -312.366961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.366961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.616299 (E_RNA) where: Base-Base interactions energy: -206.673 where: short stacking energy: -94.770 Base-Backbone interact. energy: -0.122 local terms energy: -105.821368 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -345.460627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.460627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.534689 (E_RNA) where: Base-Base interactions energy: -233.544 where: short stacking energy: -106.451 Base-Backbone interact. energy: -1.134 local terms energy: -110.856694 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -24.398 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -306.499829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.499829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.530184 (E_RNA) where: Base-Base interactions energy: -194.144 where: short stacking energy: -78.953 Base-Backbone interact. energy: -1.307 local terms energy: -111.079135 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -22.086 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: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -213.800612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.800612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.209088 (E_RNA) where: Base-Base interactions energy: -117.880 where: short stacking energy: -68.660 Base-Backbone interact. energy: 0.551 local terms energy: -96.879515 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -21.760 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -212.039775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.039775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.090883 (E_RNA) where: Base-Base interactions energy: -128.652 where: short stacking energy: -57.336 Base-Backbone interact. energy: -0.072 local terms energy: -83.367187 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -16.171 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: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -392.338515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.338515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.483535 (E_RNA) where: Base-Base interactions energy: -265.556 where: short stacking energy: -115.870 Base-Backbone interact. energy: -1.144 local terms energy: -125.783960 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -33.252 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: 374 Temperature: 0.950000 Total energy: -356.602638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.602638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.636128 (E_RNA) where: Base-Base interactions energy: -231.121 where: short stacking energy: -118.341 Base-Backbone interact. energy: -0.126 local terms energy: -125.389327 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -33.645 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: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -358.144889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.144889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.151048 (E_RNA) where: Base-Base interactions energy: -230.737 where: short stacking energy: -106.292 Base-Backbone interact. energy: -0.345 local terms energy: -127.068653 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -26.905 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: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -365.704643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.704643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.714266 (E_RNA) where: Base-Base interactions energy: -254.326 where: short stacking energy: -117.291 Base-Backbone interact. energy: -0.812 local terms energy: -110.576528 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -26.280 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: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -338.595539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.595539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.725429 (E_RNA) where: Base-Base interactions energy: -222.461 where: short stacking energy: -106.653 Base-Backbone interact. energy: -0.153 local terms energy: -116.111523 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -27.213 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: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -320.963105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.963105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.027178 (E_RNA) where: Base-Base interactions energy: -219.109 where: short stacking energy: -104.023 Base-Backbone interact. energy: -1.040 local terms energy: -100.877668 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -28.717 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: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -325.462879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.462879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.616663 (E_RNA) where: Base-Base interactions energy: -214.813 where: short stacking energy: -91.063 Base-Backbone interact. energy: -1.885 local terms energy: -108.918865 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -275.696467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.696467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.701667 (E_RNA) where: Base-Base interactions energy: -173.827 where: short stacking energy: -75.184 Base-Backbone interact. energy: -0.767 local terms energy: -101.107765 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -18.999 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: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -208.401955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.401955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.796786 (E_RNA) where: Base-Base interactions energy: -105.856 where: short stacking energy: -62.949 Base-Backbone interact. energy: -1.379 local terms energy: -101.561830 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -17.203 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -204.093588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.093588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.182135 (E_RNA) where: Base-Base interactions energy: -128.048 where: short stacking energy: -64.046 Base-Backbone interact. energy: -1.137 local terms energy: -74.997823 where: bonds (distance) C4'-P energy: -9.226 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -10.026 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: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -395.629654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.629654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.644549 (E_RNA) where: Base-Base interactions energy: -266.630 where: short stacking energy: -118.104 Base-Backbone interact. energy: -0.764 local terms energy: -128.251158 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -375.113634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.113634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.163937 (E_RNA) where: Base-Base interactions energy: -254.702 where: short stacking energy: -117.648 Base-Backbone interact. energy: -0.281 local terms energy: -120.180531 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -345.393095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.393095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.553031 (E_RNA) where: Base-Base interactions energy: -224.929 where: short stacking energy: -116.018 Base-Backbone interact. energy: -0.354 local terms energy: -120.269578 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -335.450217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.450217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.479311 (E_RNA) where: Base-Base interactions energy: -223.843 where: short stacking energy: -112.769 Base-Backbone interact. energy: -0.733 local terms energy: -110.903748 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -28.997 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: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -345.748797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.748797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.939996 (E_RNA) where: Base-Base interactions energy: -241.394 where: short stacking energy: -114.305 Base-Backbone interact. energy: -0.371 local terms energy: -104.174935 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -23.615 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -323.138480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.138480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.298885 (E_RNA) where: Base-Base interactions energy: -207.335 where: short stacking energy: -95.837 Base-Backbone interact. energy: 0.335 local terms energy: -116.298608 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -24.884 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: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -315.382065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.382065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.499617 (E_RNA) where: Base-Base interactions energy: -208.343 where: short stacking energy: -105.971 Base-Backbone interact. energy: -0.042 local terms energy: -107.114586 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -32.322 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: 375 Temperature: 1.250000 Total energy: -276.837865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.837865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.946760 (E_RNA) where: Base-Base interactions energy: -184.010 where: short stacking energy: -76.912 Base-Backbone interact. energy: -1.799 local terms energy: -91.137378 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -5.006 tors. eta vs tors. theta energy: -15.661 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -203.008424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.008424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.070262 (E_RNA) where: Base-Base interactions energy: -124.064 where: short stacking energy: -67.661 Base-Backbone interact. energy: -0.992 local terms energy: -78.014400 where: bonds (distance) C4'-P energy: -12.063 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -15.895 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: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -211.270065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.270065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.539422 (E_RNA) where: Base-Base interactions energy: -121.106 where: short stacking energy: -72.340 Base-Backbone interact. energy: 0.326 local terms energy: -90.759969 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -13.113 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -387.111670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.111670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.129853 (E_RNA) where: Base-Base interactions energy: -257.712 where: short stacking energy: -120.427 Base-Backbone interact. energy: -0.940 local terms energy: -128.478234 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -30.187 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: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -372.518859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.518859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.808170 (E_RNA) where: Base-Base interactions energy: -250.158 where: short stacking energy: -109.143 Base-Backbone interact. energy: -2.411 local terms energy: -120.239880 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -32.398 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: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -335.171909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.171909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.250380 (E_RNA) where: Base-Base interactions energy: -219.550 where: short stacking energy: -106.717 Base-Backbone interact. energy: -0.198 local terms energy: -115.502069 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -29.526 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: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -339.650636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.650636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.775613 (E_RNA) where: Base-Base interactions energy: -221.098 where: short stacking energy: -107.029 Base-Backbone interact. energy: -0.924 local terms energy: -117.754026 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -29.698 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: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -341.539961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.539961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.539961 (E_RNA) where: Base-Base interactions energy: -236.461 where: short stacking energy: -106.928 Base-Backbone interact. energy: -0.883 local terms energy: -104.196322 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -24.605 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: 376 Temperature: 1.150000 Total energy: -331.648919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.648919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.693000 (E_RNA) where: Base-Base interactions energy: -216.805 where: short stacking energy: -106.493 Base-Backbone interact. energy: -0.549 local terms energy: -114.338679 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -25.190 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: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -305.211092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.211092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.616673 (E_RNA) where: Base-Base interactions energy: -194.868 where: short stacking energy: -95.220 Base-Backbone interact. energy: -1.502 local terms energy: -109.247044 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -299.429140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.429140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.436142 (E_RNA) where: Base-Base interactions energy: -201.740 where: short stacking energy: -96.176 Base-Backbone interact. energy: -0.434 local terms energy: -97.262181 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -23.525 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: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -205.615008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.615008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.667780 (E_RNA) where: Base-Base interactions energy: -122.107 where: short stacking energy: -70.399 Base-Backbone interact. energy: 0.840 local terms energy: -84.400712 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -13.051 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: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -194.292193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.292193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.716437 (E_RNA) where: Base-Base interactions energy: -113.409 where: short stacking energy: -54.755 Base-Backbone interact. energy: -0.590 local terms energy: -80.717350 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -2.675 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -394.969156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.969156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.011856 (E_RNA) where: Base-Base interactions energy: -265.544 where: short stacking energy: -112.616 Base-Backbone interact. energy: -0.385 local terms energy: -129.082595 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -31.224 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: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -347.288084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.288084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.288084 (E_RNA) where: Base-Base interactions energy: -228.205 where: short stacking energy: -107.279 Base-Backbone interact. energy: -1.623 local terms energy: -117.460003 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -27.783 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: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -382.779173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.779173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.788289 (E_RNA) where: Base-Base interactions energy: -256.252 where: short stacking energy: -111.914 Base-Backbone interact. energy: -0.422 local terms energy: -126.114188 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -31.558 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: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -346.108826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.108826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.180047 (E_RNA) where: Base-Base interactions energy: -223.787 where: short stacking energy: -106.738 Base-Backbone interact. energy: -0.164 local terms energy: -122.229473 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -31.517 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: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -336.862533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.862533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.867674 (E_RNA) where: Base-Base interactions energy: -218.425 where: short stacking energy: -101.729 Base-Backbone interact. energy: -0.334 local terms energy: -118.108835 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -23.669 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: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -319.298639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.298639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.667266 (E_RNA) where: Base-Base interactions energy: -212.962 where: short stacking energy: -106.233 Base-Backbone interact. energy: -1.920 local terms energy: -104.786007 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -27.829 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: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -309.242365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.242365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.317918 (E_RNA) where: Base-Base interactions energy: -198.102 where: short stacking energy: -92.678 Base-Backbone interact. energy: -0.529 local terms energy: -110.687334 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -23.148 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: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -282.309021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.309021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.409342 (E_RNA) where: Base-Base interactions energy: -183.198 where: short stacking energy: -89.911 Base-Backbone interact. energy: -0.857 local terms energy: -98.354166 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -21.297 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: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -214.629114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.629114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.805189 (E_RNA) where: Base-Base interactions energy: -128.992 where: short stacking energy: -63.466 Base-Backbone interact. energy: 0.636 local terms energy: -86.449497 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -7.494 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -215.079531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.079531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.107901 (E_RNA) where: Base-Base interactions energy: -129.767 where: short stacking energy: -73.023 Base-Backbone interact. energy: -0.064 local terms energy: -85.276194 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -9.167 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: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -386.873687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.873687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.994656 (E_RNA) where: Base-Base interactions energy: -262.220 where: short stacking energy: -119.681 Base-Backbone interact. energy: -0.731 local terms energy: -124.044025 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -29.359 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -359.549123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.549123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.631955 (E_RNA) where: Base-Base interactions energy: -237.691 where: short stacking energy: -121.909 Base-Backbone interact. energy: -0.281 local terms energy: -121.659806 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -31.430 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: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -355.060669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.060669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.060669 (E_RNA) where: Base-Base interactions energy: -236.106 where: short stacking energy: -123.590 Base-Backbone interact. energy: -0.388 local terms energy: -118.566849 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -35.010 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: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -348.971851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.971851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.096250 (E_RNA) where: Base-Base interactions energy: -241.740 where: short stacking energy: -105.565 Base-Backbone interact. energy: -0.589 local terms energy: -106.767404 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -30.189 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: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -323.623210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.623210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.653840 (E_RNA) where: Base-Base interactions energy: -213.680 where: short stacking energy: -103.869 Base-Backbone interact. energy: -0.760 local terms energy: -109.214269 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -26.332 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: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -319.040097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.040097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.050858 (E_RNA) where: Base-Base interactions energy: -216.803 where: short stacking energy: -95.960 Base-Backbone interact. energy: -1.045 local terms energy: -101.203157 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -23.390 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: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -311.925631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.925631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.247794 (E_RNA) where: Base-Base interactions energy: -205.149 where: short stacking energy: -91.411 Base-Backbone interact. energy: 0.778 local terms energy: -107.876859 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -21.556 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: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -280.934931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.934931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.035610 (E_RNA) where: Base-Base interactions energy: -178.269 where: short stacking energy: -81.376 Base-Backbone interact. energy: -0.256 local terms energy: -102.510173 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -22.052 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: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -202.713043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.713043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.766058 (E_RNA) where: Base-Base interactions energy: -130.275 where: short stacking energy: -64.955 Base-Backbone interact. energy: 0.574 local terms energy: -73.065392 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -10.744 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: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -227.407576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.407576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.476031 (E_RNA) where: Base-Base interactions energy: -135.899 where: short stacking energy: -66.681 Base-Backbone interact. energy: -0.173 local terms energy: -91.404097 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -15.025 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -397.768007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.768007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.879417 (E_RNA) where: Base-Base interactions energy: -273.979 where: short stacking energy: -120.556 Base-Backbone interact. energy: -2.249 local terms energy: -121.651279 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -31.765 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: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -357.837585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.837585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.898597 (E_RNA) where: Base-Base interactions energy: -245.572 where: short stacking energy: -116.640 Base-Backbone interact. energy: -1.993 local terms energy: -110.333168 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -30.332 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: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -338.648199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.648199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.650785 (E_RNA) where: Base-Base interactions energy: -216.030 where: short stacking energy: -113.540 Base-Backbone interact. energy: -0.245 local terms energy: -122.375490 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -26.913 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -326.624284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.624284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.819424 (E_RNA) where: Base-Base interactions energy: -225.051 where: short stacking energy: -106.626 Base-Backbone interact. energy: -0.855 local terms energy: -100.913732 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -26.962 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: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -324.346788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.346788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.383017 (E_RNA) where: Base-Base interactions energy: -205.339 where: short stacking energy: -96.337 Base-Backbone interact. energy: -0.375 local terms energy: -118.669061 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -25.042 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: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -317.030829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.030829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.235374 (E_RNA) where: Base-Base interactions energy: -212.063 where: short stacking energy: -98.703 Base-Backbone interact. energy: -0.552 local terms energy: -104.620120 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -24.513 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: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -333.129999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.129999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.311505 (E_RNA) where: Base-Base interactions energy: -219.407 where: short stacking energy: -104.141 Base-Backbone interact. energy: -0.103 local terms energy: -113.801413 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -30.470 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: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -289.788574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.788574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.799694 (E_RNA) where: Base-Base interactions energy: -192.820 where: short stacking energy: -95.375 Base-Backbone interact. energy: 0.335 local terms energy: -97.314108 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -26.711 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: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -213.404330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.404330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.566143 (E_RNA) where: Base-Base interactions energy: -123.782 where: short stacking energy: -65.523 Base-Backbone interact. energy: 0.683 local terms energy: -90.466901 where: bonds (distance) C4'-P energy: -10.628 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -18.510 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: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -200.937277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.937277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.026659 (E_RNA) where: Base-Base interactions energy: -117.705 where: short stacking energy: -54.305 Base-Backbone interact. energy: 1.489 local terms energy: -84.810896 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -5.059 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: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -362.012514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.012514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.021940 (E_RNA) where: Base-Base interactions energy: -239.296 where: short stacking energy: -118.427 Base-Backbone interact. energy: -0.860 local terms energy: -121.865999 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -31.186 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: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -390.961763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.961763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.989833 (E_RNA) where: Base-Base interactions energy: -273.297 where: short stacking energy: -116.240 Base-Backbone interact. energy: 0.012 local terms energy: -117.704840 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -32.173 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: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -353.204793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.204793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.358556 (E_RNA) where: Base-Base interactions energy: -237.951 where: short stacking energy: -124.304 Base-Backbone interact. energy: 0.503 local terms energy: -115.910526 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -27.322 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: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -345.172007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.172007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.465553 (E_RNA) where: Base-Base interactions energy: -223.533 where: short stacking energy: -105.099 Base-Backbone interact. energy: -0.759 local terms energy: -121.173445 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -29.861 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: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -320.528986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.528986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.528986 (E_RNA) where: Base-Base interactions energy: -211.794 where: short stacking energy: -99.777 Base-Backbone interact. energy: -1.396 local terms energy: -107.339463 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -25.945 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: 380 Temperature: 1.150000 Total energy: -315.427122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.427122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.546771 (E_RNA) where: Base-Base interactions energy: -214.863 where: short stacking energy: -107.083 Base-Backbone interact. energy: -0.816 local terms energy: -99.868305 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -26.516 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: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -308.743498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.743498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.808183 (E_RNA) where: Base-Base interactions energy: -198.988 where: short stacking energy: -96.947 Base-Backbone interact. energy: -1.245 local terms energy: -108.574961 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -27.389 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: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -304.854794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.854794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.986422 (E_RNA) where: Base-Base interactions energy: -202.883 where: short stacking energy: -103.077 Base-Backbone interact. energy: -0.341 local terms energy: -101.762378 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -21.219 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: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -215.137700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.137700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.178457 (E_RNA) where: Base-Base interactions energy: -129.845 where: short stacking energy: -62.668 Base-Backbone interact. energy: -1.089 local terms energy: -84.244384 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -8.980 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: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -197.961098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.961098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.282530 (E_RNA) where: Base-Base interactions energy: -112.895 where: short stacking energy: -68.778 Base-Backbone interact. energy: -0.326 local terms energy: -85.061084 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -12.270 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -370.458702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.458702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.462482 (E_RNA) where: Base-Base interactions energy: -248.604 where: short stacking energy: -118.806 Base-Backbone interact. energy: -0.284 local terms energy: -121.573969 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -27.702 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -378.827380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.827380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.885104 (E_RNA) where: Base-Base interactions energy: -257.726 where: short stacking energy: -117.628 Base-Backbone interact. energy: -1.227 local terms energy: -119.931481 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -31.138 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: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -353.908062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.908062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.065148 (E_RNA) where: Base-Base interactions energy: -224.390 where: short stacking energy: -108.473 Base-Backbone interact. energy: -0.375 local terms energy: -129.300311 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -32.946 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: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -327.676421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.676421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.682476 (E_RNA) where: Base-Base interactions energy: -210.531 where: short stacking energy: -99.706 Base-Backbone interact. energy: -1.786 local terms energy: -115.365702 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -27.102 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: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -349.868972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.868972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.961884 (E_RNA) where: Base-Base interactions energy: -237.484 where: short stacking energy: -110.097 Base-Backbone interact. energy: -0.542 local terms energy: -111.935677 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -23.801 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: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -323.326341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.326341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.498872 (E_RNA) where: Base-Base interactions energy: -215.415 where: short stacking energy: -105.925 Base-Backbone interact. energy: -0.756 local terms energy: -107.327393 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -25.018 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: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -306.748444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.748444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.813577 (E_RNA) where: Base-Base interactions energy: -214.278 where: short stacking energy: -103.253 Base-Backbone interact. energy: -0.456 local terms energy: -92.079987 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -10.729 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -24.603 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: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -282.995273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.995273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.627563 (E_RNA) where: Base-Base interactions energy: -179.881 where: short stacking energy: -79.232 Base-Backbone interact. energy: -0.745 local terms energy: -103.001966 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -203.898421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.898421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.523179 (E_RNA) where: Base-Base interactions energy: -113.223 where: short stacking energy: -61.826 Base-Backbone interact. energy: -1.616 local terms energy: -89.683997 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -13.020 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: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -193.474613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.474613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.574119 (E_RNA) where: Base-Base interactions energy: -118.219 where: short stacking energy: -64.144 Base-Backbone interact. energy: 0.639 local terms energy: -75.994710 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: 0.189 tors. eta vs tors. theta energy: -8.751 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: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -370.870713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.870713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.874493 (E_RNA) where: Base-Base interactions energy: -248.216 where: short stacking energy: -118.642 Base-Backbone interact. energy: -0.283 local terms energy: -122.376077 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -27.357 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -379.268783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.268783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.294013 (E_RNA) where: Base-Base interactions energy: -256.795 where: short stacking energy: -117.924 Base-Backbone interact. energy: -0.472 local terms energy: -122.027382 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -30.965 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: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -338.749650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.749650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.808142 (E_RNA) where: Base-Base interactions energy: -224.703 where: short stacking energy: -112.533 Base-Backbone interact. energy: -0.035 local terms energy: -114.070371 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -29.452 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -331.885742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.885742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.909530 (E_RNA) where: Base-Base interactions energy: -217.919 where: short stacking energy: -96.917 Base-Backbone interact. energy: -0.763 local terms energy: -113.228269 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -24.730 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: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -335.858386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.858386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.950082 (E_RNA) where: Base-Base interactions energy: -221.739 where: short stacking energy: -116.581 Base-Backbone interact. energy: -0.577 local terms energy: -113.634333 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -25.155 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: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -340.866352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.866352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.515346 (E_RNA) where: Base-Base interactions energy: -231.954 where: short stacking energy: -112.163 Base-Backbone interact. energy: -1.626 local terms energy: -107.935615 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -32.664 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -308.192896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.192896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.194202 (E_RNA) where: Base-Base interactions energy: -219.847 where: short stacking energy: -93.760 Base-Backbone interact. energy: -1.941 local terms energy: -86.406248 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -25.227 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: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -315.621093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.621093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.883376 (E_RNA) where: Base-Base interactions energy: -201.778 where: short stacking energy: -94.337 Base-Backbone interact. energy: -0.735 local terms energy: -113.370107 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -21.856 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: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -224.157611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.157611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.284911 (E_RNA) where: Base-Base interactions energy: -136.605 where: short stacking energy: -81.653 Base-Backbone interact. energy: -0.679 local terms energy: -87.000997 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -19.122 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: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -203.967771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.967771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.292359 (E_RNA) where: Base-Base interactions energy: -117.098 where: short stacking energy: -57.003 Base-Backbone interact. energy: -0.138 local terms energy: -87.056023 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -17.542 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: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -374.587884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.587884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.624403 (E_RNA) where: Base-Base interactions energy: -248.790 where: short stacking energy: -119.493 Base-Backbone interact. energy: -1.380 local terms energy: -124.454173 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -377.969172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.969172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.073980 (E_RNA) where: Base-Base interactions energy: -246.378 where: short stacking energy: -109.760 Base-Backbone interact. energy: -1.374 local terms energy: -130.322403 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -30.343 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: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -347.498655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.498655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.560942 (E_RNA) where: Base-Base interactions energy: -234.750 where: short stacking energy: -111.854 Base-Backbone interact. energy: -0.094 local terms energy: -112.717107 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -29.590 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -338.537647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.537647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.546903 (E_RNA) where: Base-Base interactions energy: -229.001 where: short stacking energy: -101.392 Base-Backbone interact. energy: -0.397 local terms energy: -109.148624 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -19.469 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: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -338.653656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.653656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.187551 (E_RNA) where: Base-Base interactions energy: -229.407 where: short stacking energy: -105.423 Base-Backbone interact. energy: -1.148 local terms energy: -108.632410 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -333.370583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.370583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.457072 (E_RNA) where: Base-Base interactions energy: -219.491 where: short stacking energy: -108.036 Base-Backbone interact. energy: 0.795 local terms energy: -114.760474 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -28.275 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: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -323.713843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.713843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.755844 (E_RNA) where: Base-Base interactions energy: -213.117 where: short stacking energy: -97.201 Base-Backbone interact. energy: 0.634 local terms energy: -111.272190 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -24.739 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: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -308.879314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.879314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.158686 (E_RNA) where: Base-Base interactions energy: -203.952 where: short stacking energy: -94.374 Base-Backbone interact. energy: -1.699 local terms energy: -103.507451 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -23.347 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: 383 Temperature: 1.300000 Total energy: -214.395070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.395070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.413777 (E_RNA) where: Base-Base interactions energy: -123.374 where: short stacking energy: -70.805 Base-Backbone interact. energy: -0.270 local terms energy: -90.769908 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -14.049 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: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -212.907645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.907645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.604574 (E_RNA) where: Base-Base interactions energy: -120.719 where: short stacking energy: -68.985 Base-Backbone interact. energy: -0.213 local terms energy: -92.673436 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -15.072 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: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -382.518265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.518265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.604001 (E_RNA) where: Base-Base interactions energy: -264.226 where: short stacking energy: -119.673 Base-Backbone interact. energy: -2.133 local terms energy: -116.245297 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -29.517 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: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -375.698418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.698418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.736258 (E_RNA) where: Base-Base interactions energy: -252.070 where: short stacking energy: -125.267 Base-Backbone interact. energy: -1.144 local terms energy: -122.522216 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -34.194 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: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -335.510144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.510144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.745046 (E_RNA) where: Base-Base interactions energy: -228.379 where: short stacking energy: -110.523 Base-Backbone interact. energy: -2.435 local terms energy: -104.930805 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -25.414 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: 384 Temperature: 1.050000 Total energy: -335.454091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.454091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.554489 (E_RNA) where: Base-Base interactions energy: -210.090 where: short stacking energy: -101.196 Base-Backbone interact. energy: -2.097 local terms energy: -123.367413 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -28.212 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: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -339.723497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.723497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.733181 (E_RNA) where: Base-Base interactions energy: -221.755 where: short stacking energy: -107.169 Base-Backbone interact. energy: -0.479 local terms energy: -117.499705 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -29.596 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: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -315.157938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.157938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.232250 (E_RNA) where: Base-Base interactions energy: -208.264 where: short stacking energy: -97.424 Base-Backbone interact. energy: -0.053 local terms energy: -106.914543 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -23.423 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -306.690775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.690775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.690775 (E_RNA) where: Base-Base interactions energy: -204.040 where: short stacking energy: -84.076 Base-Backbone interact. energy: -0.183 local terms energy: -102.467290 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -24.270 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: 384 Temperature: 1.250000 Total energy: -294.099198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.099198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.208784 (E_RNA) where: Base-Base interactions energy: -184.816 where: short stacking energy: -83.572 Base-Backbone interact. energy: -0.299 local terms energy: -109.094336 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -24.056 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: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -226.230737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.230737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.421607 (E_RNA) where: Base-Base interactions energy: -134.693 where: short stacking energy: -75.363 Base-Backbone interact. energy: -1.163 local terms energy: -90.566319 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -15.193 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: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -205.812570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.812570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.876370 (E_RNA) where: Base-Base interactions energy: -129.164 where: short stacking energy: -79.622 Base-Backbone interact. energy: 2.101 local terms energy: -78.813197 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -15.117 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: 385 Temperature: 0.900000 Total energy: -386.144835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.144835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.168128 (E_RNA) where: Base-Base interactions energy: -261.128 where: short stacking energy: -112.180 Base-Backbone interact. energy: 0.328 local terms energy: -125.368313 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -32.769 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: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -357.654988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.654988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.766474 (E_RNA) where: Base-Base interactions energy: -242.870 where: short stacking energy: -115.059 Base-Backbone interact. energy: -0.313 local terms energy: -114.583423 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -31.410 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: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -342.794151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.794151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.950216 (E_RNA) where: Base-Base interactions energy: -232.978 where: short stacking energy: -95.541 Base-Backbone interact. energy: 0.030 local terms energy: -110.002017 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -21.300 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: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -332.138157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.138157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.161796 (E_RNA) where: Base-Base interactions energy: -214.492 where: short stacking energy: -108.919 Base-Backbone interact. energy: -0.713 local terms energy: -116.956181 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -28.918 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: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -332.065475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.065475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.081497 (E_RNA) where: Base-Base interactions energy: -214.561 where: short stacking energy: -108.349 Base-Backbone interact. energy: -0.606 local terms energy: -116.914201 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -31.289 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: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -324.274300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.274300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.344601 (E_RNA) where: Base-Base interactions energy: -214.313 where: short stacking energy: -99.229 Base-Backbone interact. energy: -1.134 local terms energy: -108.897737 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -26.569 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -297.384033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.384033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.588510 (E_RNA) where: Base-Base interactions energy: -203.733 where: short stacking energy: -98.904 Base-Backbone interact. energy: -0.120 local terms energy: -93.734749 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -20.266 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: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -213.848462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.848462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.898699 (E_RNA) where: Base-Base interactions energy: -129.921 where: short stacking energy: -60.106 Base-Backbone interact. energy: -0.692 local terms energy: -83.286239 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -10.257 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: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -266.636285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.636285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.689218 (E_RNA) where: Base-Base interactions energy: -184.183 where: short stacking energy: -80.129 Base-Backbone interact. energy: -0.549 local terms energy: -81.957027 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -23.906 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: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -190.010692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.010692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.010692 (E_RNA) where: Base-Base interactions energy: -114.031 where: short stacking energy: -60.108 Base-Backbone interact. energy: -0.031 local terms energy: -75.949042 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -10.051 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: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -385.608650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.608650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.707202 (E_RNA) where: Base-Base interactions energy: -257.169 where: short stacking energy: -123.760 Base-Backbone interact. energy: -2.619 local terms energy: -125.919769 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -34.937 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: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -357.004802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.004802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.056126 (E_RNA) where: Base-Base interactions energy: -234.939 where: short stacking energy: -113.279 Base-Backbone interact. energy: -1.882 local terms energy: -120.235513 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -26.974 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -341.138617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.138617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.155418 (E_RNA) where: Base-Base interactions energy: -227.024 where: short stacking energy: -111.785 Base-Backbone interact. energy: -1.364 local terms energy: -112.766979 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -26.949 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -331.428181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.428181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.597428 (E_RNA) where: Base-Base interactions energy: -224.170 where: short stacking energy: -105.291 Base-Backbone interact. energy: -1.340 local terms energy: -106.087086 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -25.998 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: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -340.490329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.490329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.493907 (E_RNA) where: Base-Base interactions energy: -222.947 where: short stacking energy: -108.480 Base-Backbone interact. energy: -1.078 local terms energy: -116.468915 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -29.468 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: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -311.470007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.470007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.564580 (E_RNA) where: Base-Base interactions energy: -208.205 where: short stacking energy: -94.493 Base-Backbone interact. energy: -0.426 local terms energy: -102.934209 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -26.439 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: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -307.409950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.409950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.428802 (E_RNA) where: Base-Base interactions energy: -201.936 where: short stacking energy: -89.803 Base-Backbone interact. energy: -0.362 local terms energy: -105.129933 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -25.929 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: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -223.856523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.856523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.856523 (E_RNA) where: Base-Base interactions energy: -141.136 where: short stacking energy: -76.548 Base-Backbone interact. energy: -0.174 local terms energy: -82.546746 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -11.497 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: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -283.204085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.204085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.254454 (E_RNA) where: Base-Base interactions energy: -176.967 where: short stacking energy: -72.998 Base-Backbone interact. energy: -0.752 local terms energy: -105.534873 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -20.520 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -216.938160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.938160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.985273 (E_RNA) where: Base-Base interactions energy: -134.785 where: short stacking energy: -57.899 Base-Backbone interact. energy: -1.091 local terms energy: -81.109579 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -10.329 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: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -392.705857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.705857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.821170 (E_RNA) where: Base-Base interactions energy: -272.377 where: short stacking energy: -126.571 Base-Backbone interact. energy: -0.960 local terms energy: -119.484409 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -31.592 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -352.675784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.675784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.723150 (E_RNA) where: Base-Base interactions energy: -233.287 where: short stacking energy: -109.889 Base-Backbone interact. energy: -1.452 local terms energy: -117.984507 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -24.417 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -352.909424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.909424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.923708 (E_RNA) where: Base-Base interactions energy: -238.164 where: short stacking energy: -114.970 Base-Backbone interact. energy: -0.039 local terms energy: -114.720332 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -30.397 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: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -338.873289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.873289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.966427 (E_RNA) where: Base-Base interactions energy: -223.345 where: short stacking energy: -112.750 Base-Backbone interact. energy: -0.194 local terms energy: -115.426601 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -27.932 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: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -321.948060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.948060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.024341 (E_RNA) where: Base-Base interactions energy: -215.992 where: short stacking energy: -106.904 Base-Backbone interact. energy: -0.181 local terms energy: -105.852076 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -30.307 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: 387 Temperature: 1.150000 Total energy: -324.419003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.419003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.475204 (E_RNA) where: Base-Base interactions energy: -218.992 where: short stacking energy: -111.405 Base-Backbone interact. energy: -0.008 local terms energy: -105.475088 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -22.783 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: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -314.959188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.959188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.106729 (E_RNA) where: Base-Base interactions energy: -212.101 where: short stacking energy: -93.178 Base-Backbone interact. energy: -1.043 local terms energy: -101.962295 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -23.187 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -315.133533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.133533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.142245 (E_RNA) where: Base-Base interactions energy: -207.173 where: short stacking energy: -107.474 Base-Backbone interact. energy: -0.311 local terms energy: -107.657562 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -31.069 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: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -223.196592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.196592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.240738 (E_RNA) where: Base-Base interactions energy: -134.767 where: short stacking energy: -58.121 Base-Backbone interact. energy: -0.715 local terms energy: -87.758710 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -10.642 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: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -207.271775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.271775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.354412 (E_RNA) where: Base-Base interactions energy: -125.386 where: short stacking energy: -61.084 Base-Backbone interact. energy: -0.283 local terms energy: -81.685328 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -16.263 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -392.439503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.439503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.640515 (E_RNA) where: Base-Base interactions energy: -262.892 where: short stacking energy: -127.760 Base-Backbone interact. energy: -1.191 local terms energy: -128.557776 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -32.515 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: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -357.177492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.177492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.189354 (E_RNA) where: Base-Base interactions energy: -231.569 where: short stacking energy: -109.081 Base-Backbone interact. energy: -2.174 local terms energy: -123.446858 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -28.446 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: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -350.758807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.758807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.758807 (E_RNA) where: Base-Base interactions energy: -236.761 where: short stacking energy: -114.644 Base-Backbone interact. energy: 0.661 local terms energy: -114.659105 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -23.912 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: 388 Temperature: 1.050000 Total energy: -361.842681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.842681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.920365 (E_RNA) where: Base-Base interactions energy: -255.784 where: short stacking energy: -111.963 Base-Backbone interact. energy: -0.510 local terms energy: -105.626112 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -26.635 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: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -333.919951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.919951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.997415 (E_RNA) where: Base-Base interactions energy: -226.863 where: short stacking energy: -117.977 Base-Backbone interact. energy: -0.330 local terms energy: -106.804516 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -27.377 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: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -309.331866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.331866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.408067 (E_RNA) where: Base-Base interactions energy: -200.052 where: short stacking energy: -83.141 Base-Backbone interact. energy: -0.178 local terms energy: -109.178186 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -18.880 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: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -315.440646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.440646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.526879 (E_RNA) where: Base-Base interactions energy: -208.089 where: short stacking energy: -105.653 Base-Backbone interact. energy: -0.669 local terms energy: -106.768307 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -29.049 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: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -228.323389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.323389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.376633 (E_RNA) where: Base-Base interactions energy: -139.464 where: short stacking energy: -75.191 Base-Backbone interact. energy: -0.650 local terms energy: -88.262968 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -17.847 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: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -237.879154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.879154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.894379 (E_RNA) where: Base-Base interactions energy: -142.409 where: short stacking energy: -88.217 Base-Backbone interact. energy: 0.171 local terms energy: -95.656066 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -24.335 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: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -197.797678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.797678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.855190 (E_RNA) where: Base-Base interactions energy: -110.090 where: short stacking energy: -60.722 Base-Backbone interact. energy: -0.265 local terms energy: -87.499865 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -14.757 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: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -398.588357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.588357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.677455 (E_RNA) where: Base-Base interactions energy: -274.222 where: short stacking energy: -118.570 Base-Backbone interact. energy: -3.537 local terms energy: -120.919254 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -29.085 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: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -375.782805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.782805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.815488 (E_RNA) where: Base-Base interactions energy: -253.323 where: short stacking energy: -115.299 Base-Backbone interact. energy: -0.430 local terms energy: -122.063103 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -28.583 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: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -350.086740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.086740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.119965 (E_RNA) where: Base-Base interactions energy: -230.655 where: short stacking energy: -105.850 Base-Backbone interact. energy: -1.250 local terms energy: -118.215423 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -25.750 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: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -327.962079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.962079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.052764 (E_RNA) where: Base-Base interactions energy: -221.716 where: short stacking energy: -112.639 Base-Backbone interact. energy: -0.243 local terms energy: -106.093873 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -23.970 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: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -349.906996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.906996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.974103 (E_RNA) where: Base-Base interactions energy: -230.878 where: short stacking energy: -112.415 Base-Backbone interact. energy: -0.748 local terms energy: -118.348335 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -32.480 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: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -334.982359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.982359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.213729 (E_RNA) where: Base-Base interactions energy: -216.962 where: short stacking energy: -105.400 Base-Backbone interact. energy: -1.300 local terms energy: -116.952280 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -29.632 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -302.781988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.781988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.847127 (E_RNA) where: Base-Base interactions energy: -195.499 where: short stacking energy: -87.522 Base-Backbone interact. energy: -0.442 local terms energy: -106.905848 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -22.254 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: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -223.457196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.457196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.510835 (E_RNA) where: Base-Base interactions energy: -133.440 where: short stacking energy: -69.289 Base-Backbone interact. energy: -0.226 local terms energy: -89.844902 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -10.742 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: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -215.544648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.544648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.742524 (E_RNA) where: Base-Base interactions energy: -131.252 where: short stacking energy: -73.498 Base-Backbone interact. energy: -0.998 local terms energy: -83.491964 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -14.320 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -218.778651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.778651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.973123 (E_RNA) where: Base-Base interactions energy: -135.178 where: short stacking energy: -78.258 Base-Backbone interact. energy: 1.084 local terms energy: -84.878918 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -13.959 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -383.242889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.242889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.242889 (E_RNA) where: Base-Base interactions energy: -270.263 where: short stacking energy: -114.079 Base-Backbone interact. energy: -0.457 local terms energy: -112.523644 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -30.789 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: 390 Temperature: 0.950000 Total energy: -386.977286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.977286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.327078 (E_RNA) where: Base-Base interactions energy: -263.348 where: short stacking energy: -117.817 Base-Backbone interact. energy: -1.265 local terms energy: -122.713798 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -340.059296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.059296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.092500 (E_RNA) where: Base-Base interactions energy: -231.113 where: short stacking energy: -108.729 Base-Backbone interact. energy: -0.094 local terms energy: -108.885779 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -22.609 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: 390 Temperature: 1.050000 Total energy: -329.887131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.887131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.040435 (E_RNA) where: Base-Base interactions energy: -212.720 where: short stacking energy: -95.712 Base-Backbone interact. energy: -0.639 local terms energy: -116.681348 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -28.334 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: 390 Temperature: 1.100000 Total energy: -339.173687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.173687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.191425 (E_RNA) where: Base-Base interactions energy: -226.349 where: short stacking energy: -96.726 Base-Backbone interact. energy: -1.019 local terms energy: -111.823306 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -26.888 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: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -315.661006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.661006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.041334 (E_RNA) where: Base-Base interactions energy: -208.814 where: short stacking energy: -96.094 Base-Backbone interact. energy: -0.346 local terms energy: -106.881198 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -23.688 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -222.494486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.494486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.890727 (E_RNA) where: Base-Base interactions energy: -114.985 where: short stacking energy: -66.978 Base-Backbone interact. energy: -0.049 local terms energy: -107.857013 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -18.071 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: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -291.113534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.113534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.149644 (E_RNA) where: Base-Base interactions energy: -200.932 where: short stacking energy: -98.926 Base-Backbone interact. energy: -0.213 local terms energy: -90.004065 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -25.093 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: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -211.099527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.099527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.538581 (E_RNA) where: Base-Base interactions energy: -119.728 where: short stacking energy: -67.271 Base-Backbone interact. energy: -0.220 local terms energy: -91.590008 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -15.791 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -206.489965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.489965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.584934 (E_RNA) where: Base-Base interactions energy: -114.966 where: short stacking energy: -50.516 Base-Backbone interact. energy: -1.431 local terms energy: -90.187682 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -14.947 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -387.318434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.318434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.363467 (E_RNA) where: Base-Base interactions energy: -265.187 where: short stacking energy: -127.139 Base-Backbone interact. energy: -0.989 local terms energy: -121.187931 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -391.390999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.390999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.394611 (E_RNA) where: Base-Base interactions energy: -266.511 where: short stacking energy: -123.083 Base-Backbone interact. energy: -0.405 local terms energy: -124.479143 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -30.191 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: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -331.939467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.939467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.137747 (E_RNA) where: Base-Base interactions energy: -215.134 where: short stacking energy: -98.744 Base-Backbone interact. energy: -1.246 local terms energy: -115.758020 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -27.549 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -345.568583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.568583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.568583 (E_RNA) where: Base-Base interactions energy: -231.638 where: short stacking energy: -118.160 Base-Backbone interact. energy: -2.541 local terms energy: -111.389248 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -29.726 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: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -328.103102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.103102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.201812 (E_RNA) where: Base-Base interactions energy: -213.131 where: short stacking energy: -100.604 Base-Backbone interact. energy: -2.013 local terms energy: -113.058247 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -25.490 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: 391 Temperature: 1.150000 Total energy: -327.435217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.435217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.438406 (E_RNA) where: Base-Base interactions energy: -218.288 where: short stacking energy: -99.403 Base-Backbone interact. energy: -0.343 local terms energy: -108.807698 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -20.889 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: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -215.689661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.689661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.816173 (E_RNA) where: Base-Base interactions energy: -128.555 where: short stacking energy: -76.240 Base-Backbone interact. energy: -0.100 local terms energy: -87.161531 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -10.706 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: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -304.413055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.413055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.492150 (E_RNA) where: Base-Base interactions energy: -193.868 where: short stacking energy: -87.916 Base-Backbone interact. energy: -0.090 local terms energy: -110.534220 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -22.624 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: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -204.749028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.749028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.875076 (E_RNA) where: Base-Base interactions energy: -113.868 where: short stacking energy: -53.226 Base-Backbone interact. energy: -0.192 local terms energy: -90.815185 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -3.867 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: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -206.834395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.834395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.834395 (E_RNA) where: Base-Base interactions energy: -131.080 where: short stacking energy: -59.760 Base-Backbone interact. energy: 0.203 local terms energy: -75.957580 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -13.011 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: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -396.407265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.407265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.463456 (E_RNA) where: Base-Base interactions energy: -272.387 where: short stacking energy: -126.570 Base-Backbone interact. energy: -0.240 local terms energy: -123.837038 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -33.023 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: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -379.858171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.858171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.906325 (E_RNA) where: Base-Base interactions energy: -267.284 where: short stacking energy: -124.866 Base-Backbone interact. energy: -0.932 local terms energy: -111.690177 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -25.169 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: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -349.856389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.856389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.856389 (E_RNA) where: Base-Base interactions energy: -235.981 where: short stacking energy: -107.763 Base-Backbone interact. energy: -0.636 local terms energy: -113.239142 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -27.553 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: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -335.973895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.973895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.028759 (E_RNA) where: Base-Base interactions energy: -221.614 where: short stacking energy: -115.951 Base-Backbone interact. energy: -0.169 local terms energy: -114.245418 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -327.381318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.381318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.388116 (E_RNA) where: Base-Base interactions energy: -217.602 where: short stacking energy: -89.647 Base-Backbone interact. energy: -0.675 local terms energy: -109.110702 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -19.335 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: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -327.047874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.047874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.222640 (E_RNA) where: Base-Base interactions energy: -217.021 where: short stacking energy: -107.986 Base-Backbone interact. energy: -1.288 local terms energy: -108.913591 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -29.282 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: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -297.477048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.477048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.615641 (E_RNA) where: Base-Base interactions energy: -196.722 where: short stacking energy: -91.734 Base-Backbone interact. energy: 0.270 local terms energy: -101.163784 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -24.806 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: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -219.253701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.253701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.329760 (E_RNA) where: Base-Base interactions energy: -135.928 where: short stacking energy: -79.585 Base-Backbone interact. energy: -0.109 local terms energy: -83.292807 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -12.338 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -13.302 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: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -210.248328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.248328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.486169 (E_RNA) where: Base-Base interactions energy: -116.685 where: short stacking energy: -63.347 Base-Backbone interact. energy: 0.465 local terms energy: -94.266154 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -19.164 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: 392 Temperature: 1.350000 Total energy: -196.736175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.736175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.179994 (E_RNA) where: Base-Base interactions energy: -106.441 where: short stacking energy: -41.515 Base-Backbone interact. energy: -0.444 local terms energy: -90.294643 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -7.056 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: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -387.657427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.657427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.724081 (E_RNA) where: Base-Base interactions energy: -262.603 where: short stacking energy: -117.546 Base-Backbone interact. energy: -1.976 local terms energy: -123.144387 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -30.722 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -360.386635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.386635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.417061 (E_RNA) where: Base-Base interactions energy: -237.545 where: short stacking energy: -114.076 Base-Backbone interact. energy: -0.211 local terms energy: -122.660693 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -28.088 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -360.611576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.611576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.665651 (E_RNA) where: Base-Base interactions energy: -232.931 where: short stacking energy: -111.788 Base-Backbone interact. energy: -2.599 local terms energy: -125.135195 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -28.989 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: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -342.545476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.545476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.545476 (E_RNA) where: Base-Base interactions energy: -218.128 where: short stacking energy: -111.873 Base-Backbone interact. energy: -1.104 local terms energy: -123.313900 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -30.789 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: 393 Temperature: 1.100000 Total energy: -317.828436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.828436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.003495 (E_RNA) where: Base-Base interactions energy: -202.026 where: short stacking energy: -104.189 Base-Backbone interact. energy: -1.363 local terms energy: -114.613924 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -31.009 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: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -321.530271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.530271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.688093 (E_RNA) where: Base-Base interactions energy: -220.553 where: short stacking energy: -100.176 Base-Backbone interact. energy: -0.322 local terms energy: -100.812262 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -24.202 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: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -291.573663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.573663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.956925 (E_RNA) where: Base-Base interactions energy: -198.520 where: short stacking energy: -90.817 Base-Backbone interact. energy: -0.383 local terms energy: -93.053330 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -21.729 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: 393 Temperature: 1.250000 Total energy: -232.802175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.802175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.912630 (E_RNA) where: Base-Base interactions energy: -130.131 where: short stacking energy: -78.423 Base-Backbone interact. energy: -0.209 local terms energy: -102.572386 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -22.335 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: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -202.159801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.159801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.353256 (E_RNA) where: Base-Base interactions energy: -115.644 where: short stacking energy: -67.609 Base-Backbone interact. energy: -0.343 local terms energy: -86.366869 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -15.968 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -200.265866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.265866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.635196 (E_RNA) where: Base-Base interactions energy: -108.669 where: short stacking energy: -55.100 Base-Backbone interact. energy: -1.018 local terms energy: -90.948165 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -11.567 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -381.006724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.006724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.049596 (E_RNA) where: Base-Base interactions energy: -261.427 where: short stacking energy: -112.521 Base-Backbone interact. energy: -0.958 local terms energy: -118.664645 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -31.793 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: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -355.074287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.074287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.083358 (E_RNA) where: Base-Base interactions energy: -229.883 where: short stacking energy: -110.327 Base-Backbone interact. energy: -0.584 local terms energy: -124.615834 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -29.952 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -376.765864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.765864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.818128 (E_RNA) where: Base-Base interactions energy: -260.799 where: short stacking energy: -116.583 Base-Backbone interact. energy: -1.887 local terms energy: -114.131846 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -29.262 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: 394 Temperature: 1.050000 Total energy: -334.162569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.162569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.193804 (E_RNA) where: Base-Base interactions energy: -229.508 where: short stacking energy: -110.366 Base-Backbone interact. energy: 0.915 local terms energy: -105.601434 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -30.231 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -339.718343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.718343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.742644 (E_RNA) where: Base-Base interactions energy: -223.973 where: short stacking energy: -104.157 Base-Backbone interact. energy: 0.455 local terms energy: -116.224883 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -316.715218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.715218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.938431 (E_RNA) where: Base-Base interactions energy: -204.414 where: short stacking energy: -100.360 Base-Backbone interact. energy: -0.515 local terms energy: -112.009637 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -24.868 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: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -309.838013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.838013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.877570 (E_RNA) where: Base-Base interactions energy: -196.381 where: short stacking energy: -88.505 Base-Backbone interact. energy: -1.855 local terms energy: -111.641251 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -26.104 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: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -215.482867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.482867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.528257 (E_RNA) where: Base-Base interactions energy: -127.653 where: short stacking energy: -69.065 Base-Backbone interact. energy: -0.298 local terms energy: -87.576558 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -15.246 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: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -191.357667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.357667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.562040 (E_RNA) where: Base-Base interactions energy: -115.111 where: short stacking energy: -65.633 Base-Backbone interact. energy: 1.141 local terms energy: -77.591765 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -12.336 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: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -203.419863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.419863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.504171 (E_RNA) where: Base-Base interactions energy: -115.498 where: short stacking energy: -49.848 Base-Backbone interact. energy: -0.799 local terms energy: -87.207172 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -6.993 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: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -394.829480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.829480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.112467 (E_RNA) where: Base-Base interactions energy: -262.379 where: short stacking energy: -124.032 Base-Backbone interact. energy: -2.998 local terms energy: -129.734995 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -34.381 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: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -381.400381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.400381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.577811 (E_RNA) where: Base-Base interactions energy: -258.823 where: short stacking energy: -113.632 Base-Backbone interact. energy: -1.009 local terms energy: -121.745376 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -344.339426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.339426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.339426 (E_RNA) where: Base-Base interactions energy: -225.831 where: short stacking energy: -109.950 Base-Backbone interact. energy: -0.943 local terms energy: -117.565452 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -29.671 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: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -359.839075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.839075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.946313 (E_RNA) where: Base-Base interactions energy: -248.851 where: short stacking energy: -108.671 Base-Backbone interact. energy: -0.930 local terms energy: -110.164887 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -29.775 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -338.464865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.464865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.492019 (E_RNA) where: Base-Base interactions energy: -226.997 where: short stacking energy: -111.810 Base-Backbone interact. energy: -0.323 local terms energy: -111.172449 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -27.328 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: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -327.499516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.499516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.535604 (E_RNA) where: Base-Base interactions energy: -223.347 where: short stacking energy: -99.717 Base-Backbone interact. energy: -0.965 local terms energy: -103.223397 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -25.910 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -311.120596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.120596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.377254 (E_RNA) where: Base-Base interactions energy: -206.316 where: short stacking energy: -99.776 Base-Backbone interact. energy: -0.029 local terms energy: -105.032165 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -25.622 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: 395 Temperature: 1.250000 Total energy: -208.138183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.138183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.197103 (E_RNA) where: Base-Base interactions energy: -127.061 where: short stacking energy: -70.316 Base-Backbone interact. energy: -0.491 local terms energy: -80.644837 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -12.622 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -219.314252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.314252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.314252 (E_RNA) where: Base-Base interactions energy: -130.167 where: short stacking energy: -70.253 Base-Backbone interact. energy: -0.224 local terms energy: -88.922670 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -11.993 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: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -209.572170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.572170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.699628 (E_RNA) where: Base-Base interactions energy: -118.955 where: short stacking energy: -47.624 Base-Backbone interact. energy: -0.434 local terms energy: -90.310626 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -11.076 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: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -395.252991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.252991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.267413 (E_RNA) where: Base-Base interactions energy: -262.968 where: short stacking energy: -118.582 Base-Backbone interact. energy: -3.188 local terms energy: -129.111805 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -29.303 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: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -374.846110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.846110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.846110 (E_RNA) where: Base-Base interactions energy: -256.999 where: short stacking energy: -125.497 Base-Backbone interact. energy: -2.273 local terms energy: -115.574428 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -28.261 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: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -380.918320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.918320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.131588 (E_RNA) where: Base-Base interactions energy: -262.346 where: short stacking energy: -120.446 Base-Backbone interact. energy: -1.084 local terms energy: -117.701823 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -29.918 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -327.383737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.383737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.390495 (E_RNA) where: Base-Base interactions energy: -232.138 where: short stacking energy: -98.624 Base-Backbone interact. energy: -1.767 local terms energy: -93.485111 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -24.320 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: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -322.543079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.543079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.572947 (E_RNA) where: Base-Base interactions energy: -214.889 where: short stacking energy: -100.853 Base-Backbone interact. energy: -2.593 local terms energy: -105.090587 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -320.737079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.737079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.789584 (E_RNA) where: Base-Base interactions energy: -210.347 where: short stacking energy: -102.680 Base-Backbone interact. energy: -0.200 local terms energy: -110.242666 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -31.222 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: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -298.038612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.038612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.156907 (E_RNA) where: Base-Base interactions energy: -198.780 where: short stacking energy: -94.896 Base-Backbone interact. energy: -0.757 local terms energy: -98.620123 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -23.810 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: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -247.857944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.857944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.060283 (E_RNA) where: Base-Base interactions energy: -143.753 where: short stacking energy: -83.170 Base-Backbone interact. energy: -0.087 local terms energy: -104.219868 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -214.653174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.653174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.670257 (E_RNA) where: Base-Base interactions energy: -132.046 where: short stacking energy: -69.718 Base-Backbone interact. energy: -0.059 local terms energy: -82.564834 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -13.634 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: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -204.665394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.665394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.976337 (E_RNA) where: Base-Base interactions energy: -120.744 where: short stacking energy: -56.857 Base-Backbone interact. energy: 0.800 local terms energy: -85.032386 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -10.669 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: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -384.542902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.542902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.584192 (E_RNA) where: Base-Base interactions energy: -259.567 where: short stacking energy: -120.960 Base-Backbone interact. energy: -0.682 local terms energy: -124.335436 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -29.905 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: 397 Temperature: 0.950000 Total energy: -384.804634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.804634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.818993 (E_RNA) where: Base-Base interactions energy: -254.678 where: short stacking energy: -124.597 Base-Backbone interact. energy: -0.478 local terms energy: -129.662539 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -33.333 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: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -372.517200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.517200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.655624 (E_RNA) where: Base-Base interactions energy: -252.588 where: short stacking energy: -114.421 Base-Backbone interact. energy: -3.028 local terms energy: -117.039433 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -347.303089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.303089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.350541 (E_RNA) where: Base-Base interactions energy: -217.367 where: short stacking energy: -109.053 Base-Backbone interact. energy: -2.203 local terms energy: -127.781129 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -29.057 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -339.445451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.445451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.445451 (E_RNA) where: Base-Base interactions energy: -223.795 where: short stacking energy: -105.223 Base-Backbone interact. energy: -0.432 local terms energy: -115.218440 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -23.983 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -310.236899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.236899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.356943 (E_RNA) where: Base-Base interactions energy: -210.233 where: short stacking energy: -107.067 Base-Backbone interact. energy: -2.052 local terms energy: -98.071914 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -24.957 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: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -308.269640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.269640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.588912 (E_RNA) where: Base-Base interactions energy: -200.853 where: short stacking energy: -90.618 Base-Backbone interact. energy: -0.241 local terms energy: -107.494766 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -23.025 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: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -211.632023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.632023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.730937 (E_RNA) where: Base-Base interactions energy: -126.645 where: short stacking energy: -62.739 Base-Backbone interact. energy: -0.045 local terms energy: -85.041828 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -15.798 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: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -234.157925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.157925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.399815 (E_RNA) where: Base-Base interactions energy: -137.932 where: short stacking energy: -64.537 Base-Backbone interact. energy: -0.193 local terms energy: -96.274532 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -13.824 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: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -203.320883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.320883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.544283 (E_RNA) where: Base-Base interactions energy: -113.468 where: short stacking energy: -54.736 Base-Backbone interact. energy: -0.372 local terms energy: -89.704872 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -9.109 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: 398 Temperature: 0.900000 Total energy: -381.173318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.173318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.367594 (E_RNA) where: Base-Base interactions energy: -253.598 where: short stacking energy: -119.708 Base-Backbone interact. energy: -2.547 local terms energy: -125.222086 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -375.171764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.171764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.227336 (E_RNA) where: Base-Base interactions energy: -263.961 where: short stacking energy: -116.217 Base-Backbone interact. energy: -0.916 local terms energy: -110.350334 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -382.743934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.743934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.790670 (E_RNA) where: Base-Base interactions energy: -266.275 where: short stacking energy: -114.310 Base-Backbone interact. energy: -2.935 local terms energy: -113.580931 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -29.187 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: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -338.485186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.485186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.560464 (E_RNA) where: Base-Base interactions energy: -232.842 where: short stacking energy: -106.050 Base-Backbone interact. energy: 0.033 local terms energy: -105.751456 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -23.686 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: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -324.340190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.340190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.372901 (E_RNA) where: Base-Base interactions energy: -225.185 where: short stacking energy: -107.669 Base-Backbone interact. energy: 0.326 local terms energy: -99.513742 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -25.946 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: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -311.786917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.786917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.848863 (E_RNA) where: Base-Base interactions energy: -201.534 where: short stacking energy: -93.414 Base-Backbone interact. energy: -1.824 local terms energy: -108.491152 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -27.112 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: 398 Temperature: 1.200000 Total energy: -311.907234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.907234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.907234 (E_RNA) where: Base-Base interactions energy: -213.537 where: short stacking energy: -101.985 Base-Backbone interact. energy: -0.818 local terms energy: -97.552569 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -29.027 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: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -216.907928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.907928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.913573 (E_RNA) where: Base-Base interactions energy: -130.894 where: short stacking energy: -73.184 Base-Backbone interact. energy: -0.044 local terms energy: -85.975447 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -12.256 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: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -222.855495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.855495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.965165 (E_RNA) where: Base-Base interactions energy: -135.393 where: short stacking energy: -72.345 Base-Backbone interact. energy: -1.397 local terms energy: -86.174481 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -17.301 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: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -216.575226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.575226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.252562 (E_RNA) where: Base-Base interactions energy: -124.776 where: short stacking energy: -66.141 Base-Backbone interact. energy: -1.591 local terms energy: -90.885224 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -10.774 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -388.366523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.366523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.554377 (E_RNA) where: Base-Base interactions energy: -262.056 where: short stacking energy: -113.989 Base-Backbone interact. energy: 0.181 local terms energy: -126.679605 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -32.190 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: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -377.919731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.919731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.012472 (E_RNA) where: Base-Base interactions energy: -260.703 where: short stacking energy: -117.036 Base-Backbone interact. energy: 1.753 local terms energy: -119.062145 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -28.934 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: 399 Temperature: 1.000000 Total energy: -374.487937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.487937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.569357 (E_RNA) where: Base-Base interactions energy: -245.376 where: short stacking energy: -118.785 Base-Backbone interact. energy: -2.248 local terms energy: -126.945364 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -30.053 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: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -335.714153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.714153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.895475 (E_RNA) where: Base-Base interactions energy: -223.199 where: short stacking energy: -113.473 Base-Backbone interact. energy: -0.387 local terms energy: -112.309660 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -324.783129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.783129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.795352 (E_RNA) where: Base-Base interactions energy: -212.635 where: short stacking energy: -101.606 Base-Backbone interact. energy: -1.443 local terms energy: -110.717470 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -28.298 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: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -320.977397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.977397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.051053 (E_RNA) where: Base-Base interactions energy: -212.457 where: short stacking energy: -102.572 Base-Backbone interact. energy: 0.349 local terms energy: -108.943504 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -24.692 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -293.111525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.111525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.145194 (E_RNA) where: Base-Base interactions energy: -194.672 where: short stacking energy: -91.786 Base-Backbone interact. energy: -0.681 local terms energy: -97.792160 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -19.422 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -216.933006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.933006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.145078 (E_RNA) where: Base-Base interactions energy: -116.426 where: short stacking energy: -68.304 Base-Backbone interact. energy: -0.962 local terms energy: -99.757744 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -20.435 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: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -218.726444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.726444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.772279 (E_RNA) where: Base-Base interactions energy: -127.392 where: short stacking energy: -73.423 Base-Backbone interact. energy: -0.784 local terms energy: -90.596233 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -4.598 tors. eta vs tors. theta energy: -21.452 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: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -221.661776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.661776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.003309 (E_RNA) where: Base-Base interactions energy: -135.241 where: short stacking energy: -63.565 Base-Backbone interact. energy: 0.596 local terms energy: -87.357713 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -14.959 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: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -391.828729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.828729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.979824 (E_RNA) where: Base-Base interactions energy: -276.342 where: short stacking energy: -114.541 Base-Backbone interact. energy: -0.872 local terms energy: -114.766220 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -27.658 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: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -385.878663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.878663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.973336 (E_RNA) where: Base-Base interactions energy: -265.596 where: short stacking energy: -125.952 Base-Backbone interact. energy: 0.047 local terms energy: -120.424481 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -29.989 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: 400 Temperature: 1.000000 Total energy: -370.952996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.952996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.986563 (E_RNA) where: Base-Base interactions energy: -253.049 where: short stacking energy: -117.522 Base-Backbone interact. energy: -3.177 local terms energy: -114.760425 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -30.194 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -332.686768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.686768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.746375 (E_RNA) where: Base-Base interactions energy: -216.151 where: short stacking energy: -95.991 Base-Backbone interact. energy: -0.161 local terms energy: -116.434123 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -24.913 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: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -317.682354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.682354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.832287 (E_RNA) where: Base-Base interactions energy: -212.467 where: short stacking energy: -102.907 Base-Backbone interact. energy: -0.050 local terms energy: -105.315732 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -30.842 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: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -305.747851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.747851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.747851 (E_RNA) where: Base-Base interactions energy: -202.868 where: short stacking energy: -92.537 Base-Backbone interact. energy: -0.250 local terms energy: -102.629662 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -23.484 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: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -303.462786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.462786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.683666 (E_RNA) where: Base-Base interactions energy: -203.197 where: short stacking energy: -99.378 Base-Backbone interact. energy: -0.545 local terms energy: -99.941423 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -25.345 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: 400 Temperature: 1.250000 Total energy: -222.687532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.687532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.840291 (E_RNA) where: Base-Base interactions energy: -129.300 where: short stacking energy: -70.057 Base-Backbone interact. energy: -0.316 local terms energy: -93.224922 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -4.712 tors. eta vs tors. theta energy: -14.981 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: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -231.349760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.349760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.597111 (E_RNA) where: Base-Base interactions energy: -151.100 where: short stacking energy: -86.753 Base-Backbone interact. energy: -0.366 local terms energy: -80.131049 where: bonds (distance) C4'-P energy: -11.415 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -15.537 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: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -199.478064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.478064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.482269 (E_RNA) where: Base-Base interactions energy: -125.803 where: short stacking energy: -61.553 Base-Backbone interact. energy: -0.375 local terms energy: -73.304078 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -7.216 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: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -392.800016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.800016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.800016 (E_RNA) where: Base-Base interactions energy: -273.448 where: short stacking energy: -112.115 Base-Backbone interact. energy: -1.307 local terms energy: -118.044720 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -29.327 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: 401 Temperature: 0.950000 Total energy: -380.153096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.153096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.230105 (E_RNA) where: Base-Base interactions energy: -263.088 where: short stacking energy: -119.311 Base-Backbone interact. energy: -2.442 local terms energy: -114.700586 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -27.448 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: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -360.581698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.581698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.675747 (E_RNA) where: Base-Base interactions energy: -238.242 where: short stacking energy: -112.763 Base-Backbone interact. energy: -1.248 local terms energy: -121.185821 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -31.328 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: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -334.178302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.178302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.208493 (E_RNA) where: Base-Base interactions energy: -228.190 where: short stacking energy: -98.980 Base-Backbone interact. energy: -0.482 local terms energy: -105.536807 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -22.098 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: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -291.144630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.144630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.323515 (E_RNA) where: Base-Base interactions energy: -191.918 where: short stacking energy: -86.776 Base-Backbone interact. energy: -0.281 local terms energy: -99.124451 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -16.172 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: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -323.869840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.869840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.873478 (E_RNA) where: Base-Base interactions energy: -226.485 where: short stacking energy: -101.710 Base-Backbone interact. energy: 1.621 local terms energy: -99.009602 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -24.475 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -303.065395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.065395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.182958 (E_RNA) where: Base-Base interactions energy: -214.128 where: short stacking energy: -103.888 Base-Backbone interact. energy: -0.321 local terms energy: -88.733951 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -22.643 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: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -271.200209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.200209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.460501 (E_RNA) where: Base-Base interactions energy: -177.715 where: short stacking energy: -88.568 Base-Backbone interact. energy: -0.281 local terms energy: -93.464042 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -18.053 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: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -217.554810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.554810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.554810 (E_RNA) where: Base-Base interactions energy: -128.507 where: short stacking energy: -65.809 Base-Backbone interact. energy: -0.575 local terms energy: -88.472642 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -12.528 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: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -205.415594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.415594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.551345 (E_RNA) where: Base-Base interactions energy: -119.801 where: short stacking energy: -62.379 Base-Backbone interact. energy: 0.817 local terms energy: -86.568279 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -9.222 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: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -389.365231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.365231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.365231 (E_RNA) where: Base-Base interactions energy: -260.439 where: short stacking energy: -121.033 Base-Backbone interact. energy: -1.557 local terms energy: -127.369084 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -33.977 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: 402 Temperature: 0.950000 Total energy: -377.334318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.334318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.334318 (E_RNA) where: Base-Base interactions energy: -249.004 where: short stacking energy: -115.597 Base-Backbone interact. energy: -1.360 local terms energy: -126.970209 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -29.021 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: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -371.553967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.553967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.563976 (E_RNA) where: Base-Base interactions energy: -257.188 where: short stacking energy: -112.810 Base-Backbone interact. energy: -1.070 local terms energy: -113.305955 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -31.084 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: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -336.167216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.167216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.334532 (E_RNA) where: Base-Base interactions energy: -217.321 where: short stacking energy: -115.972 Base-Backbone interact. energy: -0.724 local terms energy: -118.289472 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -31.595 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -348.582005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.582005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.689353 (E_RNA) where: Base-Base interactions energy: -231.624 where: short stacking energy: -121.096 Base-Backbone interact. energy: -1.633 local terms energy: -115.432705 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -31.974 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: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -339.622298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.622298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.693817 (E_RNA) where: Base-Base interactions energy: -235.654 where: short stacking energy: -103.549 Base-Backbone interact. energy: -0.101 local terms energy: -103.938961 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -23.141 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: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -290.892951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.892951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.175359 (E_RNA) where: Base-Base interactions energy: -189.278 where: short stacking energy: -81.908 Base-Backbone interact. energy: -0.223 local terms energy: -101.674125 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -278.043606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.043606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.864302 (E_RNA) where: Base-Base interactions energy: -179.615 where: short stacking energy: -90.608 Base-Backbone interact. energy: 0.242 local terms energy: -103.490807 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -199.788140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.788140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.805774 (E_RNA) where: Base-Base interactions energy: -112.125 where: short stacking energy: -62.508 Base-Backbone interact. energy: -1.176 local terms energy: -86.504772 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -3.534 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: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -201.585480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.585480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.764151 (E_RNA) where: Base-Base interactions energy: -123.336 where: short stacking energy: -61.159 Base-Backbone interact. energy: 2.070 local terms energy: -80.497336 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -8.032 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: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -376.297665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.297665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.399766 (E_RNA) where: Base-Base interactions energy: -249.929 where: short stacking energy: -107.960 Base-Backbone interact. energy: -0.983 local terms energy: -125.487514 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -28.500 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: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -382.307158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.307158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.576290 (E_RNA) where: Base-Base interactions energy: -257.703 where: short stacking energy: -118.711 Base-Backbone interact. energy: -0.757 local terms energy: -124.115945 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -380.330736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.330736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.375249 (E_RNA) where: Base-Base interactions energy: -267.393 where: short stacking energy: -117.505 Base-Backbone interact. energy: -0.786 local terms energy: -112.195485 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -321.231262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.231262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.245072 (E_RNA) where: Base-Base interactions energy: -201.428 where: short stacking energy: -98.324 Base-Backbone interact. energy: -2.369 local terms energy: -117.447951 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -25.203 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: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -321.692237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.692237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.692237 (E_RNA) where: Base-Base interactions energy: -210.072 where: short stacking energy: -94.121 Base-Backbone interact. energy: -1.375 local terms energy: -110.245942 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -29.204 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: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -316.602424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.602424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.698131 (E_RNA) where: Base-Base interactions energy: -210.649 where: short stacking energy: -101.569 Base-Backbone interact. energy: -2.019 local terms energy: -104.030662 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -23.728 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -308.552112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.552112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.622424 (E_RNA) where: Base-Base interactions energy: -201.811 where: short stacking energy: -94.077 Base-Backbone interact. energy: -0.224 local terms energy: -106.587099 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -22.224 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: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -279.163683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.163683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.280103 (E_RNA) where: Base-Base interactions energy: -186.497 where: short stacking energy: -77.507 Base-Backbone interact. energy: 0.367 local terms energy: -93.149459 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -14.976 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: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -215.890430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.890430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.927522 (E_RNA) where: Base-Base interactions energy: -129.375 where: short stacking energy: -73.554 Base-Backbone interact. energy: 1.288 local terms energy: -87.840793 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -10.885 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: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -185.853571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.853571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.876137 (E_RNA) where: Base-Base interactions energy: -109.244 where: short stacking energy: -53.930 Base-Backbone interact. energy: -0.279 local terms energy: -76.353307 where: bonds (distance) C4'-P energy: -10.683 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -10.587 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: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -395.232780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.232780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.257497 (E_RNA) where: Base-Base interactions energy: -270.550 where: short stacking energy: -117.052 Base-Backbone interact. energy: -0.523 local terms energy: -124.185201 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -31.475 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: 404 Temperature: 0.950000 Total energy: -379.810348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.810348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.937369 (E_RNA) where: Base-Base interactions energy: -269.307 where: short stacking energy: -111.150 Base-Backbone interact. energy: -0.466 local terms energy: -110.164509 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -26.419 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: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -381.631669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.631669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.003946 (E_RNA) where: Base-Base interactions energy: -256.703 where: short stacking energy: -113.626 Base-Backbone interact. energy: -0.964 local terms energy: -124.337087 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -30.605 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: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -327.520226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.520226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.592338 (E_RNA) where: Base-Base interactions energy: -211.672 where: short stacking energy: -102.041 Base-Backbone interact. energy: -1.466 local terms energy: -114.453726 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -22.710 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: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -316.596326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.596326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.663562 (E_RNA) where: Base-Base interactions energy: -208.787 where: short stacking energy: -98.773 Base-Backbone interact. energy: -1.331 local terms energy: -106.545922 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -20.672 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: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -326.794370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.794370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.934266 (E_RNA) where: Base-Base interactions energy: -213.935 where: short stacking energy: -107.687 Base-Backbone interact. energy: -0.083 local terms energy: -112.916297 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -27.097 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: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -308.532278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.532278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.532278 (E_RNA) where: Base-Base interactions energy: -203.976 where: short stacking energy: -97.016 Base-Backbone interact. energy: 2.694 local terms energy: -107.250208 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -21.424 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: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -293.781773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.781773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.902004 (E_RNA) where: Base-Base interactions energy: -191.413 where: short stacking energy: -90.704 Base-Backbone interact. energy: -0.358 local terms energy: -102.130959 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -20.196 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -220.850946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.850946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.520582 (E_RNA) where: Base-Base interactions energy: -126.722 where: short stacking energy: -74.935 Base-Backbone interact. energy: -0.577 local terms energy: -94.221444 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -14.867 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: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -206.469493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.469493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.581499 (E_RNA) where: Base-Base interactions energy: -115.204 where: short stacking energy: -62.317 Base-Backbone interact. energy: -0.867 local terms energy: -90.510932 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -10.907 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: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -392.994497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.994497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.129365 (E_RNA) where: Base-Base interactions energy: -274.610 where: short stacking energy: -120.346 Base-Backbone interact. energy: -0.313 local terms energy: -118.207089 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -31.784 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: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -388.173945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.173945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.246682 (E_RNA) where: Base-Base interactions energy: -265.627 where: short stacking energy: -117.535 Base-Backbone interact. energy: -0.246 local terms energy: -122.373605 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -32.459 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -346.540527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.540527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.568106 (E_RNA) where: Base-Base interactions energy: -233.736 where: short stacking energy: -106.048 Base-Backbone interact. energy: -1.230 local terms energy: -111.602126 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -24.975 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: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -342.112264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.112264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.193543 (E_RNA) where: Base-Base interactions energy: -228.400 where: short stacking energy: -105.679 Base-Backbone interact. energy: 0.433 local terms energy: -114.227139 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -25.494 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: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -344.745986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.745986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.745986 (E_RNA) where: Base-Base interactions energy: -232.085 where: short stacking energy: -118.440 Base-Backbone interact. energy: -0.688 local terms energy: -111.972342 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -28.744 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: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -331.513008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.513008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.587567 (E_RNA) where: Base-Base interactions energy: -217.570 where: short stacking energy: -106.406 Base-Backbone interact. energy: 2.796 local terms energy: -116.813488 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -27.068 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: 405 Temperature: 1.200000 Total energy: -320.820775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.820775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.869554 (E_RNA) where: Base-Base interactions energy: -218.890 where: short stacking energy: -104.911 Base-Backbone interact. energy: -0.142 local terms energy: -101.837504 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -13.646 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -292.806129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.806129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.034186 (E_RNA) where: Base-Base interactions energy: -195.163 where: short stacking energy: -86.842 Base-Backbone interact. energy: -0.089 local terms energy: -97.782190 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -20.074 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: 405 Temperature: 1.300000 Total energy: -220.952931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.952931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.952931 (E_RNA) where: Base-Base interactions energy: -136.066 where: short stacking energy: -72.185 Base-Backbone interact. energy: 1.031 local terms energy: -85.917906 where: bonds (distance) C4'-P energy: -7.907 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -16.668 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: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -200.053400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.053400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.059811 (E_RNA) where: Base-Base interactions energy: -115.893 where: short stacking energy: -48.392 Base-Backbone interact. energy: -2.237 local terms energy: -81.930052 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -6.193 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: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -391.830311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.830311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.998775 (E_RNA) where: Base-Base interactions energy: -265.212 where: short stacking energy: -109.758 Base-Backbone interact. energy: -0.766 local terms energy: -126.020027 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -385.518296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.518296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.746220 (E_RNA) where: Base-Base interactions energy: -263.700 where: short stacking energy: -117.329 Base-Backbone interact. energy: -3.783 local terms energy: -118.263161 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -29.434 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: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -347.735159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.735159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.919918 (E_RNA) where: Base-Base interactions energy: -229.513 where: short stacking energy: -120.507 Base-Backbone interact. energy: -0.021 local terms energy: -118.385861 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -30.816 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: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -347.931221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.931221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.006352 (E_RNA) where: Base-Base interactions energy: -226.728 where: short stacking energy: -102.136 Base-Backbone interact. energy: -1.789 local terms energy: -119.489351 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -25.115 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: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -321.058359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.058359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.060847 (E_RNA) where: Base-Base interactions energy: -211.246 where: short stacking energy: -106.335 Base-Backbone interact. energy: 0.286 local terms energy: -110.100911 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -19.125 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -310.638542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.638542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.706187 (E_RNA) where: Base-Base interactions energy: -212.045 where: short stacking energy: -97.637 Base-Backbone interact. energy: -0.392 local terms energy: -98.268403 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -18.224 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: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -324.006435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.006435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.122194 (E_RNA) where: Base-Base interactions energy: -212.012 where: short stacking energy: -98.953 Base-Backbone interact. energy: -1.565 local terms energy: -110.544431 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -23.532 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: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -303.159866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.159866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.255059 (E_RNA) where: Base-Base interactions energy: -188.702 where: short stacking energy: -85.975 Base-Backbone interact. energy: -1.378 local terms energy: -113.175959 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -27.855 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -205.767885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.767885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.980899 (E_RNA) where: Base-Base interactions energy: -123.941 where: short stacking energy: -79.085 Base-Backbone interact. energy: -0.520 local terms energy: -81.519947 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -13.166 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: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -206.855099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.855099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.234471 (E_RNA) where: Base-Base interactions energy: -121.461 where: short stacking energy: -60.475 Base-Backbone interact. energy: 3.516 local terms energy: -89.289232 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -7.615 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -382.491076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.491076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.547717 (E_RNA) where: Base-Base interactions energy: -268.485 where: short stacking energy: -116.404 Base-Backbone interact. energy: -0.168 local terms energy: -113.895047 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -27.143 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: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -377.206337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.206337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.238022 (E_RNA) where: Base-Base interactions energy: -255.687 where: short stacking energy: -116.049 Base-Backbone interact. energy: -1.657 local terms energy: -119.894689 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -26.984 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: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -339.802319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.802319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.818764 (E_RNA) where: Base-Base interactions energy: -222.708 where: short stacking energy: -112.934 Base-Backbone interact. energy: -0.399 local terms energy: -116.711507 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -28.055 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: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -355.826541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.826541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.826541 (E_RNA) where: Base-Base interactions energy: -235.074 where: short stacking energy: -115.097 Base-Backbone interact. energy: -1.234 local terms energy: -119.519028 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -29.739 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: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -328.665679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.665679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.665679 (E_RNA) where: Base-Base interactions energy: -222.578 where: short stacking energy: -109.347 Base-Backbone interact. energy: 0.846 local terms energy: -106.933585 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -28.125 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: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -319.973346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.973346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.004542 (E_RNA) where: Base-Base interactions energy: -221.060 where: short stacking energy: -100.335 Base-Backbone interact. energy: -0.773 local terms energy: -98.171272 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -5.973 tors. eta vs tors. theta energy: -26.794 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: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -301.677247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.677247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.691252 (E_RNA) where: Base-Base interactions energy: -193.027 where: short stacking energy: -89.739 Base-Backbone interact. energy: -0.860 local terms energy: -107.804032 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -19.948 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -303.101955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.101955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.121083 (E_RNA) where: Base-Base interactions energy: -209.502 where: short stacking energy: -97.123 Base-Backbone interact. energy: 1.397 local terms energy: -95.016685 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -24.041 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: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -206.305078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.305078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.480903 (E_RNA) where: Base-Base interactions energy: -124.030 where: short stacking energy: -54.644 Base-Backbone interact. energy: -0.536 local terms energy: -81.914587 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -5.002 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -217.699840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.699840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.800927 (E_RNA) where: Base-Base interactions energy: -120.264 where: short stacking energy: -71.252 Base-Backbone interact. energy: -0.194 local terms energy: -97.343296 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -18.882 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: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -390.320662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.320662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.428716 (E_RNA) where: Base-Base interactions energy: -262.120 where: short stacking energy: -118.460 Base-Backbone interact. energy: -0.331 local terms energy: -127.978045 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -34.246 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: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -381.654771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.654771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.831998 (E_RNA) where: Base-Base interactions energy: -267.769 where: short stacking energy: -112.468 Base-Backbone interact. energy: -1.486 local terms energy: -112.576629 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -29.736 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: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -367.354708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.354708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.500735 (E_RNA) where: Base-Base interactions energy: -247.636 where: short stacking energy: -116.980 Base-Backbone interact. energy: -0.589 local terms energy: -119.275213 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -329.695119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.695119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.720560 (E_RNA) where: Base-Base interactions energy: -219.010 where: short stacking energy: -103.574 Base-Backbone interact. energy: -1.285 local terms energy: -109.425528 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -24.471 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: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -327.325684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.325684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.379393 (E_RNA) where: Base-Base interactions energy: -210.280 where: short stacking energy: -101.835 Base-Backbone interact. energy: 1.167 local terms energy: -118.266194 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -26.256 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: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -320.925333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.925333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.980797 (E_RNA) where: Base-Base interactions energy: -217.109 where: short stacking energy: -95.080 Base-Backbone interact. energy: -0.079 local terms energy: -103.792028 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -22.906 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: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -314.428215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.428215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.641132 (E_RNA) where: Base-Base interactions energy: -197.573 where: short stacking energy: -92.498 Base-Backbone interact. energy: -1.676 local terms energy: -115.392086 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -23.149 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: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -280.121442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.121442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.142184 (E_RNA) where: Base-Base interactions energy: -187.095 where: short stacking energy: -77.961 Base-Backbone interact. energy: 0.698 local terms energy: -93.746034 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -23.327 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -209.238332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.238332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.298464 (E_RNA) where: Base-Base interactions energy: -117.116 where: short stacking energy: -75.096 Base-Backbone interact. energy: -0.067 local terms energy: -92.115701 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -12.707 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: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -213.302806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.302806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.355095 (E_RNA) where: Base-Base interactions energy: -131.037 where: short stacking energy: -66.922 Base-Backbone interact. energy: -0.903 local terms energy: -81.414907 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -6.773 tors. eta vs tors. theta energy: -15.004 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: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -386.573083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.573083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.703721 (E_RNA) where: Base-Base interactions energy: -266.964 where: short stacking energy: -119.986 Base-Backbone interact. energy: -0.526 local terms energy: -119.214240 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -30.190 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: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -365.559165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.559165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.572312 (E_RNA) where: Base-Base interactions energy: -243.792 where: short stacking energy: -122.788 Base-Backbone interact. energy: -0.328 local terms energy: -121.452576 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -28.623 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: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -351.297097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.297097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.373681 (E_RNA) where: Base-Base interactions energy: -236.684 where: short stacking energy: -109.350 Base-Backbone interact. energy: -0.171 local terms energy: -114.518497 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -28.987 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: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -339.671335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.671335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.705992 (E_RNA) where: Base-Base interactions energy: -228.375 where: short stacking energy: -114.386 Base-Backbone interact. energy: -1.085 local terms energy: -110.246851 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -26.237 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: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -324.289703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.289703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.488648 (E_RNA) where: Base-Base interactions energy: -223.476 where: short stacking energy: -110.068 Base-Backbone interact. energy: -0.411 local terms energy: -100.601277 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -22.880 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: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -311.131343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.131343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.238467 (E_RNA) where: Base-Base interactions energy: -206.346 where: short stacking energy: -97.881 Base-Backbone interact. energy: -0.847 local terms energy: -104.045796 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -27.608 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: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -319.230552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.230552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.554728 (E_RNA) where: Base-Base interactions energy: -213.161 where: short stacking energy: -105.913 Base-Backbone interact. energy: 0.524 local terms energy: -106.918085 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -26.064 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -257.144681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.144681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.175864 (E_RNA) where: Base-Base interactions energy: -171.104 where: short stacking energy: -75.731 Base-Backbone interact. energy: -1.816 local terms energy: -87.255669 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -13.911 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -214.925110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.925110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.946841 (E_RNA) where: Base-Base interactions energy: -116.752 where: short stacking energy: -63.613 Base-Backbone interact. energy: -0.462 local terms energy: -97.732531 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -16.769 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: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -193.843633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.843633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.171446 (E_RNA) where: Base-Base interactions energy: -110.001 where: short stacking energy: -57.693 Base-Backbone interact. energy: 1.325 local terms energy: -85.495711 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -5.778 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: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -379.651704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.651704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.668664 (E_RNA) where: Base-Base interactions energy: -266.009 where: short stacking energy: -114.268 Base-Backbone interact. energy: 1.601 local terms energy: -115.260074 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -27.413 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: 410 Temperature: 0.950000 Total energy: -351.633106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.633106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.746508 (E_RNA) where: Base-Base interactions energy: -228.614 where: short stacking energy: -110.625 Base-Backbone interact. energy: -1.379 local terms energy: -121.753626 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -352.080832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.080832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.184341 (E_RNA) where: Base-Base interactions energy: -230.264 where: short stacking energy: -118.591 Base-Backbone interact. energy: -0.202 local terms energy: -121.718774 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -30.610 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: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -344.597359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.597359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.710761 (E_RNA) where: Base-Base interactions energy: -226.742 where: short stacking energy: -110.733 Base-Backbone interact. energy: 0.641 local terms energy: -118.609940 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -27.052 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -324.942396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.942396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.959560 (E_RNA) where: Base-Base interactions energy: -208.794 where: short stacking energy: -99.041 Base-Backbone interact. energy: 0.643 local terms energy: -116.809351 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -24.599 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: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -303.610334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.610334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.637037 (E_RNA) where: Base-Base interactions energy: -205.356 where: short stacking energy: -98.653 Base-Backbone interact. energy: -0.108 local terms energy: -98.172683 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -24.848 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: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -330.581250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.581250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.062160 (E_RNA) where: Base-Base interactions energy: -234.156 where: short stacking energy: -117.822 Base-Backbone interact. energy: 0.191 local terms energy: -97.097834 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -26.917 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -307.358531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.358531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.403102 (E_RNA) where: Base-Base interactions energy: -197.128 where: short stacking energy: -96.402 Base-Backbone interact. energy: -1.252 local terms energy: -109.023302 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -27.142 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: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -210.208060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.208060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.349359 (E_RNA) where: Base-Base interactions energy: -116.229 where: short stacking energy: -68.302 Base-Backbone interact. energy: -0.229 local terms energy: -93.891810 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -15.890 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -189.635594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.635594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.955355 (E_RNA) where: Base-Base interactions energy: -109.842 where: short stacking energy: -64.981 Base-Backbone interact. energy: 0.172 local terms energy: -80.285660 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -7.333 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: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -382.013959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.013959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.047911 (E_RNA) where: Base-Base interactions energy: -255.462 where: short stacking energy: -114.061 Base-Backbone interact. energy: -0.543 local terms energy: -126.043048 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -354.011375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.011375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.046891 (E_RNA) where: Base-Base interactions energy: -233.074 where: short stacking energy: -110.376 Base-Backbone interact. energy: -2.113 local terms energy: -118.860114 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -30.327 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: 411 Temperature: 1.000000 Total energy: -356.693736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.693736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.770352 (E_RNA) where: Base-Base interactions energy: -238.174 where: short stacking energy: -113.211 Base-Backbone interact. energy: 0.159 local terms energy: -118.755401 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -31.232 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: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -348.028219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.028219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.049085 (E_RNA) where: Base-Base interactions energy: -227.739 where: short stacking energy: -114.878 Base-Backbone interact. energy: -0.643 local terms energy: -119.667580 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -30.752 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: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -329.358446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.358446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.420308 (E_RNA) where: Base-Base interactions energy: -219.170 where: short stacking energy: -103.698 Base-Backbone interact. energy: -0.465 local terms energy: -109.785825 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -22.495 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: 411 Temperature: 1.150000 Total energy: -300.863287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.863287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.029620 (E_RNA) where: Base-Base interactions energy: -206.504 where: short stacking energy: -93.388 Base-Backbone interact. energy: -0.162 local terms energy: -94.363055 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -17.888 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: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -315.430294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.430294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.443723 (E_RNA) where: Base-Base interactions energy: -203.117 where: short stacking energy: -97.391 Base-Backbone interact. energy: -1.250 local terms energy: -111.077371 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -26.797 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: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -302.641278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.641278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.736715 (E_RNA) where: Base-Base interactions energy: -197.541 where: short stacking energy: -92.097 Base-Backbone interact. energy: -0.043 local terms energy: -105.152752 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -25.553 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -205.129026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.129026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.241937 (E_RNA) where: Base-Base interactions energy: -122.344 where: short stacking energy: -70.012 Base-Backbone interact. energy: -0.242 local terms energy: -82.656584 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -16.563 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: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -201.546385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.546385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.332720 (E_RNA) where: Base-Base interactions energy: -125.792 where: short stacking energy: -76.354 Base-Backbone interact. energy: -0.126 local terms energy: -76.414121 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -16.133 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -389.829654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.829654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.871182 (E_RNA) where: Base-Base interactions energy: -261.889 where: short stacking energy: -120.908 Base-Backbone interact. energy: -0.352 local terms energy: -127.630382 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -33.933 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: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -361.811017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.811017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.052090 (E_RNA) where: Base-Base interactions energy: -238.394 where: short stacking energy: -119.676 Base-Backbone interact. energy: -0.737 local terms energy: -122.921192 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -30.500 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -350.559738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.559738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.561887 (E_RNA) where: Base-Base interactions energy: -231.646 where: short stacking energy: -103.835 Base-Backbone interact. energy: -0.369 local terms energy: -118.546446 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -342.572963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.572963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.578674 (E_RNA) where: Base-Base interactions energy: -234.244 where: short stacking energy: -111.837 Base-Backbone interact. energy: 1.983 local terms energy: -110.318281 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -30.168 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: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -338.166905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.166905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.200104 (E_RNA) where: Base-Base interactions energy: -221.257 where: short stacking energy: -112.043 Base-Backbone interact. energy: -0.590 local terms energy: -116.353690 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -33.397 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: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -323.291272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.291272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.373922 (E_RNA) where: Base-Base interactions energy: -206.015 where: short stacking energy: -97.696 Base-Backbone interact. energy: -0.403 local terms energy: -116.956293 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -26.622 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -332.309821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.309821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.309821 (E_RNA) where: Base-Base interactions energy: -220.533 where: short stacking energy: -114.788 Base-Backbone interact. energy: -0.605 local terms energy: -111.171384 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -33.113 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: 412 Temperature: 1.250000 Total energy: -294.055156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.055156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.156413 (E_RNA) where: Base-Base interactions energy: -192.166 where: short stacking energy: -85.951 Base-Backbone interact. energy: -0.355 local terms energy: -101.635407 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -19.483 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: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -203.216238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.216238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.471499 (E_RNA) where: Base-Base interactions energy: -119.801 where: short stacking energy: -71.805 Base-Backbone interact. energy: -0.301 local terms energy: -83.368989 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -9.749 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: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -189.195376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.195376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.252888 (E_RNA) where: Base-Base interactions energy: -110.642 where: short stacking energy: -56.142 Base-Backbone interact. energy: 0.147 local terms energy: -78.757964 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -10.495 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: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -397.044523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.044523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.075068 (E_RNA) where: Base-Base interactions energy: -267.904 where: short stacking energy: -128.397 Base-Backbone interact. energy: -0.942 local terms energy: -128.228637 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -370.929699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.929699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.975595 (E_RNA) where: Base-Base interactions energy: -259.276 where: short stacking energy: -110.490 Base-Backbone interact. energy: -0.890 local terms energy: -110.808916 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -25.527 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: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -352.348433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.348433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.348433 (E_RNA) where: Base-Base interactions energy: -234.697 where: short stacking energy: -105.161 Base-Backbone interact. energy: -1.306 local terms energy: -116.345898 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -28.267 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: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -347.191525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.191525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.221388 (E_RNA) where: Base-Base interactions energy: -231.658 where: short stacking energy: -117.219 Base-Backbone interact. energy: -0.352 local terms energy: -115.210748 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -29.495 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: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -330.744944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.744944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.770251 (E_RNA) where: Base-Base interactions energy: -214.424 where: short stacking energy: -106.623 Base-Backbone interact. energy: -0.433 local terms energy: -115.913153 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -27.829 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: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -319.276249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.276249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.445717 (E_RNA) where: Base-Base interactions energy: -215.529 where: short stacking energy: -105.241 Base-Backbone interact. energy: 1.628 local terms energy: -105.545149 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -28.732 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -306.812341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.812341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.812341 (E_RNA) where: Base-Base interactions energy: -193.944 where: short stacking energy: -93.915 Base-Backbone interact. energy: 0.454 local terms energy: -113.322451 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -26.497 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: 413 Temperature: 1.250000 Total energy: -299.933526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.933526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.084603 (E_RNA) where: Base-Base interactions energy: -200.216 where: short stacking energy: -82.147 Base-Backbone interact. energy: -0.661 local terms energy: -99.207183 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -14.655 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: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -222.771418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.771418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.089826 (E_RNA) where: Base-Base interactions energy: -131.596 where: short stacking energy: -71.150 Base-Backbone interact. energy: -0.924 local terms energy: -90.570475 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -12.498 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -201.325133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.325133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.919059 (E_RNA) where: Base-Base interactions energy: -116.625 where: short stacking energy: -59.429 Base-Backbone interact. energy: -0.726 local terms energy: -84.567639 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -12.088 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -389.527315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.527315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.594437 (E_RNA) where: Base-Base interactions energy: -273.496 where: short stacking energy: -122.494 Base-Backbone interact. energy: -1.480 local terms energy: -114.618263 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -30.630 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: 414 Temperature: 0.950000 Total energy: -372.931030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.931030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.931030 (E_RNA) where: Base-Base interactions energy: -251.778 where: short stacking energy: -111.554 Base-Backbone interact. energy: -0.583 local terms energy: -120.569820 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -31.467 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: 414 Temperature: 1.000000 Total energy: -352.948759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.948759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.044268 (E_RNA) where: Base-Base interactions energy: -232.103 where: short stacking energy: -112.285 Base-Backbone interact. energy: -0.239 local terms energy: -120.702221 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -32.542 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: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -333.993450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.993450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.993450 (E_RNA) where: Base-Base interactions energy: -223.900 where: short stacking energy: -102.871 Base-Backbone interact. energy: -1.146 local terms energy: -108.947184 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -24.040 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: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -316.382969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.382969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.497182 (E_RNA) where: Base-Base interactions energy: -215.371 where: short stacking energy: -95.834 Base-Backbone interact. energy: -0.293 local terms energy: -100.833406 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -23.102 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: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -326.892287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.892287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.114676 (E_RNA) where: Base-Base interactions energy: -213.579 where: short stacking energy: -106.912 Base-Backbone interact. energy: -0.554 local terms energy: -112.981235 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -24.307 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -302.057180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.057180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.166444 (E_RNA) where: Base-Base interactions energy: -213.211 where: short stacking energy: -96.002 Base-Backbone interact. energy: 2.753 local terms energy: -91.708882 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -18.344 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -284.610649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.610649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.875795 (E_RNA) where: Base-Base interactions energy: -184.489 where: short stacking energy: -76.802 Base-Backbone interact. energy: 0.577 local terms energy: -100.963044 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -17.814 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -217.242963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.242963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.288521 (E_RNA) where: Base-Base interactions energy: -119.158 where: short stacking energy: -71.323 Base-Backbone interact. energy: -0.478 local terms energy: -97.652600 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -17.923 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: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -206.167195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.167195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.248340 (E_RNA) where: Base-Base interactions energy: -119.817 where: short stacking energy: -59.621 Base-Backbone interact. energy: -3.337 local terms energy: -83.093939 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -10.915 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: 415 Temperature: 0.900000 Total energy: -399.538815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.538815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.543246 (E_RNA) where: Base-Base interactions energy: -273.873 where: short stacking energy: -132.535 Base-Backbone interact. energy: -0.893 local terms energy: -124.777045 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -32.916 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: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -368.589010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.589010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.626223 (E_RNA) where: Base-Base interactions energy: -243.306 where: short stacking energy: -121.783 Base-Backbone interact. energy: -0.798 local terms energy: -124.521968 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -31.225 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -341.160153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.160153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.211926 (E_RNA) where: Base-Base interactions energy: -226.917 where: short stacking energy: -116.131 Base-Backbone interact. energy: -0.488 local terms energy: -113.807518 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -24.518 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: 415 Temperature: 1.050000 Total energy: -337.079853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.079853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.085518 (E_RNA) where: Base-Base interactions energy: -226.542 where: short stacking energy: -112.841 Base-Backbone interact. energy: -1.923 local terms energy: -108.620504 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -25.508 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: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -344.565987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.565987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.013918 (E_RNA) where: Base-Base interactions energy: -225.684 where: short stacking energy: -110.710 Base-Backbone interact. energy: -0.371 local terms energy: -118.958916 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -29.623 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: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -307.585800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.585800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.687609 (E_RNA) where: Base-Base interactions energy: -212.408 where: short stacking energy: -95.869 Base-Backbone interact. energy: -0.822 local terms energy: -94.456797 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -22.077 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: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -299.056879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.056879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.357020 (E_RNA) where: Base-Base interactions energy: -199.840 where: short stacking energy: -98.493 Base-Backbone interact. energy: -0.061 local terms energy: -99.455333 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -26.792 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: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -295.430412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.430412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.512846 (E_RNA) where: Base-Base interactions energy: -202.813 where: short stacking energy: -82.411 Base-Backbone interact. energy: -1.464 local terms energy: -91.235519 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -16.282 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: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -210.073507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.073507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.251171 (E_RNA) where: Base-Base interactions energy: -121.725 where: short stacking energy: -78.476 Base-Backbone interact. energy: 0.788 local terms energy: -90.313552 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -14.746 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -196.055698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.055698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.193543 (E_RNA) where: Base-Base interactions energy: -125.906 where: short stacking energy: -71.272 Base-Backbone interact. energy: -0.540 local terms energy: -69.747607 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -10.834 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: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -395.351918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.351918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.376005 (E_RNA) where: Base-Base interactions energy: -269.809 where: short stacking energy: -125.796 Base-Backbone interact. energy: -0.950 local terms energy: -124.617602 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -30.455 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: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -373.245523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.245523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.268912 (E_RNA) where: Base-Base interactions energy: -250.385 where: short stacking energy: -121.925 Base-Backbone interact. energy: -1.304 local terms energy: -121.579632 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -28.059 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: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -347.246889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.246889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.477536 (E_RNA) where: Base-Base interactions energy: -235.043 where: short stacking energy: -104.388 Base-Backbone interact. energy: -0.082 local terms energy: -112.352322 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -22.954 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -331.316619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.316619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.347768 (E_RNA) where: Base-Base interactions energy: -223.691 where: short stacking energy: -103.955 Base-Backbone interact. energy: 0.862 local terms energy: -108.518394 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -21.219 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -327.373356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.373356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.411538 (E_RNA) where: Base-Base interactions energy: -211.480 where: short stacking energy: -106.292 Base-Backbone interact. energy: 1.539 local terms energy: -117.469784 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -27.891 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -316.501030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.501030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.745987 (E_RNA) where: Base-Base interactions energy: -208.066 where: short stacking energy: -97.450 Base-Backbone interact. energy: -0.197 local terms energy: -108.483165 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -24.387 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -296.337440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.337440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.352135 (E_RNA) where: Base-Base interactions energy: -202.688 where: short stacking energy: -95.622 Base-Backbone interact. energy: 0.309 local terms energy: -93.973779 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -24.691 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: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -284.500119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.500119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.505247 (E_RNA) where: Base-Base interactions energy: -185.691 where: short stacking energy: -83.486 Base-Backbone interact. energy: -0.159 local terms energy: -98.655390 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -18.024 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: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -206.683420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.683420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.729320 (E_RNA) where: Base-Base interactions energy: -120.055 where: short stacking energy: -60.475 Base-Backbone interact. energy: -0.279 local terms energy: -86.395916 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -7.679 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: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -204.884712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.884712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.181560 (E_RNA) where: Base-Base interactions energy: -129.418 where: short stacking energy: -73.291 Base-Backbone interact. energy: -0.047 local terms energy: -75.716609 where: bonds (distance) C4'-P energy: -10.544 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -10.327 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -390.847244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.847244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.894347 (E_RNA) where: Base-Base interactions energy: -268.995 where: short stacking energy: -133.327 Base-Backbone interact. energy: -1.376 local terms energy: -120.522893 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -31.905 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: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -353.569517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.569517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.670392 (E_RNA) where: Base-Base interactions energy: -226.691 where: short stacking energy: -107.612 Base-Backbone interact. energy: -0.173 local terms energy: -126.807221 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -28.184 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: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -354.074610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.074610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.172948 (E_RNA) where: Base-Base interactions energy: -233.003 where: short stacking energy: -110.787 Base-Backbone interact. energy: -0.593 local terms energy: -120.577226 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -27.675 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: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -330.859570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.859570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.978380 (E_RNA) where: Base-Base interactions energy: -219.665 where: short stacking energy: -115.495 Base-Backbone interact. energy: -0.718 local terms energy: -110.596042 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -29.304 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: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -335.376106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.376106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.391723 (E_RNA) where: Base-Base interactions energy: -222.855 where: short stacking energy: -104.079 Base-Backbone interact. energy: -0.275 local terms energy: -112.261823 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -29.205 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: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -308.388013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.388013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.408839 (E_RNA) where: Base-Base interactions energy: -202.411 where: short stacking energy: -100.042 Base-Backbone interact. energy: -0.172 local terms energy: -105.825318 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -21.094 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: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -300.524750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.524750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.598350 (E_RNA) where: Base-Base interactions energy: -206.354 where: short stacking energy: -93.258 Base-Backbone interact. energy: -1.090 local terms energy: -93.154912 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -18.087 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: 417 Temperature: 1.250000 Total energy: -298.974332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.974332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.974332 (E_RNA) where: Base-Base interactions energy: -192.103 where: short stacking energy: -88.895 Base-Backbone interact. energy: 0.269 local terms energy: -107.139959 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -21.776 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: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -207.464256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.464256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.510261 (E_RNA) where: Base-Base interactions energy: -118.126 where: short stacking energy: -59.980 Base-Backbone interact. energy: -0.189 local terms energy: -89.195489 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -9.857 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: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -192.828584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.828584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.950784 (E_RNA) where: Base-Base interactions energy: -106.541 where: short stacking energy: -57.014 Base-Backbone interact. energy: -0.050 local terms energy: -86.359789 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -4.737 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: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -358.467165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.467165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.513741 (E_RNA) where: Base-Base interactions energy: -243.330 where: short stacking energy: -111.404 Base-Backbone interact. energy: -1.267 local terms energy: -113.916639 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -28.170 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: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -387.587392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.587392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.648981 (E_RNA) where: Base-Base interactions energy: -265.117 where: short stacking energy: -126.271 Base-Backbone interact. energy: -0.845 local terms energy: -121.687296 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -32.268 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -348.573110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.573110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.615705 (E_RNA) where: Base-Base interactions energy: -225.500 where: short stacking energy: -110.679 Base-Backbone interact. energy: -0.987 local terms energy: -122.129262 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -24.851 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: 418 Temperature: 1.050000 Total energy: -333.668333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.668333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.842386 (E_RNA) where: Base-Base interactions energy: -223.856 where: short stacking energy: -103.912 Base-Backbone interact. energy: -1.712 local terms energy: -108.273533 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -22.679 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: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -321.164458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.164458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.177664 (E_RNA) where: Base-Base interactions energy: -207.992 where: short stacking energy: -94.755 Base-Backbone interact. energy: -0.372 local terms energy: -112.813129 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -27.620 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -325.054238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.054238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.103389 (E_RNA) where: Base-Base interactions energy: -213.254 where: short stacking energy: -106.566 Base-Backbone interact. energy: -0.030 local terms energy: -111.820101 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -32.851 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: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -310.380445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.380445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.561489 (E_RNA) where: Base-Base interactions energy: -203.549 where: short stacking energy: -93.349 Base-Backbone interact. energy: -0.021 local terms energy: -106.991170 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -24.785 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -279.081423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.081423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.266003 (E_RNA) where: Base-Base interactions energy: -181.787 where: short stacking energy: -81.564 Base-Backbone interact. energy: -0.478 local terms energy: -97.000859 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -18.029 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: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -211.779249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.779249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.144003 (E_RNA) where: Base-Base interactions energy: -123.411 where: short stacking energy: -74.635 Base-Backbone interact. energy: -0.340 local terms energy: -88.393120 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -17.292 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -199.758334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.758334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.840941 (E_RNA) where: Base-Base interactions energy: -115.978 where: short stacking energy: -59.753 Base-Backbone interact. energy: 0.725 local terms energy: -84.588232 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -10.608 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -375.864916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.864916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.972466 (E_RNA) where: Base-Base interactions energy: -244.477 where: short stacking energy: -110.721 Base-Backbone interact. energy: -1.288 local terms energy: -130.207327 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -381.163601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.163601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.163601 (E_RNA) where: Base-Base interactions energy: -262.315 where: short stacking energy: -116.683 Base-Backbone interact. energy: -0.394 local terms energy: -118.454138 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -28.469 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: 419 Temperature: 1.000000 Total energy: -333.924890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.924890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.924890 (E_RNA) where: Base-Base interactions energy: -215.122 where: short stacking energy: -99.625 Base-Backbone interact. energy: -0.169 local terms energy: -118.633842 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -25.547 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: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -336.069740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.069740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.098550 (E_RNA) where: Base-Base interactions energy: -218.513 where: short stacking energy: -103.545 Base-Backbone interact. energy: -1.470 local terms energy: -116.115659 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -29.307 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -327.627921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.627921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.628211 (E_RNA) where: Base-Base interactions energy: -210.852 where: short stacking energy: -97.965 Base-Backbone interact. energy: -0.537 local terms energy: -116.239716 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -25.994 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: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -334.062035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.062035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.088106 (E_RNA) where: Base-Base interactions energy: -228.752 where: short stacking energy: -97.520 Base-Backbone interact. energy: -0.237 local terms energy: -105.098947 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -23.883 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: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -316.016176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.016176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.100701 (E_RNA) where: Base-Base interactions energy: -208.314 where: short stacking energy: -107.673 Base-Backbone interact. energy: 2.057 local terms energy: -109.843889 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -24.260 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: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -240.537786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.537786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.661027 (E_RNA) where: Base-Base interactions energy: -134.927 where: short stacking energy: -75.138 Base-Backbone interact. energy: 0.039 local terms energy: -105.772706 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -17.927 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: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -286.802397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.802397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.813547 (E_RNA) where: Base-Base interactions energy: -179.173 where: short stacking energy: -77.251 Base-Backbone interact. energy: -0.843 local terms energy: -106.797391 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -24.837 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: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -193.827173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.827173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.956480 (E_RNA) where: Base-Base interactions energy: -105.257 where: short stacking energy: -61.339 Base-Backbone interact. energy: -0.284 local terms energy: -88.415660 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -14.745 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -387.182823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.182823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.108959 (E_RNA) where: Base-Base interactions energy: -262.195 where: short stacking energy: -121.107 Base-Backbone interact. energy: -0.267 local terms energy: -125.647403 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -368.477573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.477573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.855668 (E_RNA) where: Base-Base interactions energy: -239.846 where: short stacking energy: -114.582 Base-Backbone interact. energy: -2.068 local terms energy: -126.941459 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -34.718 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -341.177899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.177899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.255649 (E_RNA) where: Base-Base interactions energy: -215.040 where: short stacking energy: -99.696 Base-Backbone interact. energy: -0.126 local terms energy: -126.089992 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -343.490131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.490131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.576804 (E_RNA) where: Base-Base interactions energy: -226.431 where: short stacking energy: -104.428 Base-Backbone interact. energy: -0.320 local terms energy: -116.826145 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -27.114 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: 420 Temperature: 1.100000 Total energy: -343.326610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.326610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.467358 (E_RNA) where: Base-Base interactions energy: -225.841 where: short stacking energy: -110.302 Base-Backbone interact. energy: 0.745 local terms energy: -118.370644 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -26.024 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: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -331.364793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.364793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.446815 (E_RNA) where: Base-Base interactions energy: -215.600 where: short stacking energy: -103.186 Base-Backbone interact. energy: 0.367 local terms energy: -116.213511 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -27.167 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: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -307.770139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.770139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.123890 (E_RNA) where: Base-Base interactions energy: -200.186 where: short stacking energy: -95.254 Base-Backbone interact. energy: -1.519 local terms energy: -106.419623 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -25.087 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: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -237.843127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.843127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.028990 (E_RNA) where: Base-Base interactions energy: -141.380 where: short stacking energy: -67.095 Base-Backbone interact. energy: -0.282 local terms energy: -96.367681 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -15.651 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: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -273.461056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.461056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.510885 (E_RNA) where: Base-Base interactions energy: -177.185 where: short stacking energy: -84.056 Base-Backbone interact. energy: -0.122 local terms energy: -96.203944 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -21.704 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -197.871641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.871641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.034872 (E_RNA) where: Base-Base interactions energy: -111.313 where: short stacking energy: -58.313 Base-Backbone interact. energy: -1.445 local terms energy: -85.276502 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -10.805 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: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -391.157625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.157625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.174424 (E_RNA) where: Base-Base interactions energy: -274.061 where: short stacking energy: -120.218 Base-Backbone interact. energy: -0.501 local terms energy: -116.612274 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -29.693 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: 421 Temperature: 0.950000 Total energy: -356.626030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.626030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.626030 (E_RNA) where: Base-Base interactions energy: -242.841 where: short stacking energy: -108.914 Base-Backbone interact. energy: -2.966 local terms energy: -110.818928 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -23.060 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: 421 Temperature: 1.000000 Total energy: -356.054501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.054501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.108188 (E_RNA) where: Base-Base interactions energy: -223.907 where: short stacking energy: -109.271 Base-Backbone interact. energy: 0.116 local terms energy: -132.316932 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -30.576 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: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -339.378854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.378854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.398148 (E_RNA) where: Base-Base interactions energy: -229.600 where: short stacking energy: -108.433 Base-Backbone interact. energy: -1.633 local terms energy: -108.165462 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -24.517 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -334.718560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.718560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.764313 (E_RNA) where: Base-Base interactions energy: -225.564 where: short stacking energy: -116.319 Base-Backbone interact. energy: 0.053 local terms energy: -109.253887 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -329.309606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.309606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.377926 (E_RNA) where: Base-Base interactions energy: -220.909 where: short stacking energy: -95.342 Base-Backbone interact. energy: -0.297 local terms energy: -108.171162 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -28.898 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: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -301.775209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.775209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.849047 (E_RNA) where: Base-Base interactions energy: -198.419 where: short stacking energy: -98.088 Base-Backbone interact. energy: -1.651 local terms energy: -101.779302 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -25.328 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: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -279.548018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.548018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.862653 (E_RNA) where: Base-Base interactions energy: -186.788 where: short stacking energy: -72.714 Base-Backbone interact. energy: -0.264 local terms energy: -92.811342 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -5.700 tors. eta vs tors. theta energy: -18.181 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -214.825530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.825530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.970123 (E_RNA) where: Base-Base interactions energy: -117.234 where: short stacking energy: -56.329 Base-Backbone interact. energy: -0.316 local terms energy: -97.420461 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -12.556 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: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -205.838276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.838276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.875996 (E_RNA) where: Base-Base interactions energy: -120.162 where: short stacking energy: -60.063 Base-Backbone interact. energy: -0.213 local terms energy: -85.500702 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -11.876 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: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -396.316484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.316484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.363191 (E_RNA) where: Base-Base interactions energy: -264.719 where: short stacking energy: -121.438 Base-Backbone interact. energy: 0.264 local terms energy: -131.909056 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -33.366 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: 422 Temperature: 0.950000 Total energy: -346.900074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.900074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.033287 (E_RNA) where: Base-Base interactions energy: -226.660 where: short stacking energy: -112.851 Base-Backbone interact. energy: -0.289 local terms energy: -120.084310 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -27.853 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: 422 Temperature: 1.000000 Total energy: -355.935351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.935351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.013831 (E_RNA) where: Base-Base interactions energy: -239.229 where: short stacking energy: -122.626 Base-Backbone interact. energy: -0.659 local terms energy: -116.126373 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -34.447 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: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -344.112124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.112124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.126860 (E_RNA) where: Base-Base interactions energy: -230.371 where: short stacking energy: -111.761 Base-Backbone interact. energy: -0.831 local terms energy: -112.925451 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -29.374 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: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -342.884345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.884345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.390910 (E_RNA) where: Base-Base interactions energy: -229.009 where: short stacking energy: -110.598 Base-Backbone interact. energy: -0.607 local terms energy: -113.774912 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -28.710 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -322.054547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.054547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.878079 (E_RNA) where: Base-Base interactions energy: -206.829 where: short stacking energy: -96.561 Base-Backbone interact. energy: -0.300 local terms energy: -115.749266 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -27.087 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -318.790826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.790826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.035764 (E_RNA) where: Base-Base interactions energy: -214.989 where: short stacking energy: -98.095 Base-Backbone interact. energy: -0.348 local terms energy: -103.699115 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -21.716 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -280.776202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.776202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.044167 (E_RNA) where: Base-Base interactions energy: -195.856 where: short stacking energy: -88.602 Base-Backbone interact. energy: -0.183 local terms energy: -85.005419 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -16.322 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -207.254640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.254640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.256584 (E_RNA) where: Base-Base interactions energy: -130.171 where: short stacking energy: -61.641 Base-Backbone interact. energy: 1.897 local terms energy: -78.982846 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -6.879 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -201.783498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.783498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.842059 (E_RNA) where: Base-Base interactions energy: -117.936 where: short stacking energy: -64.490 Base-Backbone interact. energy: -0.122 local terms energy: -83.784085 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -11.997 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: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -394.387049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.387049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.448851 (E_RNA) where: Base-Base interactions energy: -264.034 where: short stacking energy: -122.540 Base-Backbone interact. energy: -2.214 local terms energy: -128.200971 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -356.955336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.955336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.026401 (E_RNA) where: Base-Base interactions energy: -235.219 where: short stacking energy: -115.091 Base-Backbone interact. energy: -0.590 local terms energy: -121.217725 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -30.089 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: 423 Temperature: 1.000000 Total energy: -343.932926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.932926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.956714 (E_RNA) where: Base-Base interactions energy: -219.805 where: short stacking energy: -111.514 Base-Backbone interact. energy: -0.370 local terms energy: -123.781583 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -30.399 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: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -349.657545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.657545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.680714 (E_RNA) where: Base-Base interactions energy: -235.070 where: short stacking energy: -113.091 Base-Backbone interact. energy: -0.216 local terms energy: -114.394784 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -24.766 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: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -334.327523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.327523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.393611 (E_RNA) where: Base-Base interactions energy: -230.518 where: short stacking energy: -98.906 Base-Backbone interact. energy: -0.286 local terms energy: -103.589386 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -4.295 tors. eta vs tors. theta energy: -28.972 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: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -306.057956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.057956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.091006 (E_RNA) where: Base-Base interactions energy: -196.428 where: short stacking energy: -94.798 Base-Backbone interact. energy: -0.537 local terms energy: -109.125812 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -25.465 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -290.369425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.369425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.486247 (E_RNA) where: Base-Base interactions energy: -190.813 where: short stacking energy: -87.270 Base-Backbone interact. energy: -1.943 local terms energy: -97.730684 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -23.570 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: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -229.637012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.637012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.699091 (E_RNA) where: Base-Base interactions energy: -134.490 where: short stacking energy: -70.804 Base-Backbone interact. energy: -0.078 local terms energy: -95.131762 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -6.311 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -215.900494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.900494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.974067 (E_RNA) where: Base-Base interactions energy: -135.132 where: short stacking energy: -67.504 Base-Backbone interact. energy: -0.352 local terms energy: -80.490908 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -12.195 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: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -219.429973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.429973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.493870 (E_RNA) where: Base-Base interactions energy: -130.240 where: short stacking energy: -70.200 Base-Backbone interact. energy: 0.700 local terms energy: -89.953251 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -13.581 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: 424 Temperature: 0.900000 Total energy: -391.919998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.919998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.991712 (E_RNA) where: Base-Base interactions energy: -263.348 where: short stacking energy: -119.687 Base-Backbone interact. energy: 1.479 local terms energy: -130.123267 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -31.297 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -365.931159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.931159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.988103 (E_RNA) where: Base-Base interactions energy: -246.740 where: short stacking energy: -126.451 Base-Backbone interact. energy: -0.563 local terms energy: -118.685331 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -31.714 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: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -353.892968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.892968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.897097 (E_RNA) where: Base-Base interactions energy: -239.149 where: short stacking energy: -123.054 Base-Backbone interact. energy: -0.547 local terms energy: -114.200906 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -27.791 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: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -336.171525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.171525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.171525 (E_RNA) where: Base-Base interactions energy: -222.663 where: short stacking energy: -117.224 Base-Backbone interact. energy: 2.500 local terms energy: -116.008325 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -31.373 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: 424 Temperature: 1.100000 Total energy: -341.222782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.222782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.380802 (E_RNA) where: Base-Base interactions energy: -229.252 where: short stacking energy: -102.444 Base-Backbone interact. energy: -2.453 local terms energy: -109.675781 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -27.165 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -325.965120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.965120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.067361 (E_RNA) where: Base-Base interactions energy: -213.953 where: short stacking energy: -107.034 Base-Backbone interact. energy: -0.773 local terms energy: -111.341316 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -27.522 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: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -308.016643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.016643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.111536 (E_RNA) where: Base-Base interactions energy: -207.438 where: short stacking energy: -99.255 Base-Backbone interact. energy: -0.243 local terms energy: -100.430000 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -25.912 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: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -238.790719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.790719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.804498 (E_RNA) where: Base-Base interactions energy: -152.361 where: short stacking energy: -77.646 Base-Backbone interact. energy: -0.856 local terms energy: -85.587471 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -14.877 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: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -202.005967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.005967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.063866 (E_RNA) where: Base-Base interactions energy: -118.853 where: short stacking energy: -65.518 Base-Backbone interact. energy: -0.590 local terms energy: -82.620691 where: bonds (distance) C4'-P energy: -10.178 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -12.802 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: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -210.068462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.068462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.158402 (E_RNA) where: Base-Base interactions energy: -121.263 where: short stacking energy: -59.521 Base-Backbone interact. energy: -1.117 local terms energy: -87.777982 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -7.429 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: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -390.011357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.011357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.065697 (E_RNA) where: Base-Base interactions energy: -265.798 where: short stacking energy: -118.267 Base-Backbone interact. energy: -0.445 local terms energy: -123.822830 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -27.427 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -361.518562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.518562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.521949 (E_RNA) where: Base-Base interactions energy: -236.582 where: short stacking energy: -118.149 Base-Backbone interact. energy: -0.004 local terms energy: -124.935297 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -31.892 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: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -346.843650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.843650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.934162 (E_RNA) where: Base-Base interactions energy: -226.058 where: short stacking energy: -108.536 Base-Backbone interact. energy: -2.484 local terms energy: -118.392404 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -30.202 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: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -340.891863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.891863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.891863 (E_RNA) where: Base-Base interactions energy: -223.429 where: short stacking energy: -116.679 Base-Backbone interact. energy: -0.822 local terms energy: -116.641053 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -34.380 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: 425 Temperature: 1.100000 Total energy: -358.061235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.061235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.061983 (E_RNA) where: Base-Base interactions energy: -236.168 where: short stacking energy: -106.582 Base-Backbone interact. energy: -1.542 local terms energy: -120.352361 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -29.612 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: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -318.423931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.423931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.498863 (E_RNA) where: Base-Base interactions energy: -197.583 where: short stacking energy: -104.506 Base-Backbone interact. energy: -0.576 local terms energy: -120.339607 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -27.786 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: 425 Temperature: 1.200000 Total energy: -309.084868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.084868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.115284 (E_RNA) where: Base-Base interactions energy: -205.824 where: short stacking energy: -105.631 Base-Backbone interact. energy: -1.217 local terms energy: -102.074873 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -209.659426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.659426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.813168 (E_RNA) where: Base-Base interactions energy: -124.112 where: short stacking energy: -71.884 Base-Backbone interact. energy: 0.087 local terms energy: -85.788127 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -13.053 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: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -201.815243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.815243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.924522 (E_RNA) where: Base-Base interactions energy: -126.224 where: short stacking energy: -61.485 Base-Backbone interact. energy: -1.585 local terms energy: -74.115822 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -8.862 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: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -204.492364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.492364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.753475 (E_RNA) where: Base-Base interactions energy: -128.300 where: short stacking energy: -62.525 Base-Backbone interact. energy: -0.485 local terms energy: -75.969123 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -6.597 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: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -388.060922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.060922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.079500 (E_RNA) where: Base-Base interactions energy: -257.963 where: short stacking energy: -117.009 Base-Backbone interact. energy: -1.319 local terms energy: -128.798184 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -29.421 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: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -379.553146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.553146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.553146 (E_RNA) where: Base-Base interactions energy: -249.218 where: short stacking energy: -123.031 Base-Backbone interact. energy: 0.409 local terms energy: -130.744017 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -33.482 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: 426 Temperature: 1.000000 Total energy: -358.651559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.651559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.706538 (E_RNA) where: Base-Base interactions energy: -241.665 where: short stacking energy: -112.385 Base-Backbone interact. energy: -0.244 local terms energy: -116.797565 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -33.351 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: 426 Temperature: 1.050000 Total energy: -341.948536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.948536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.045318 (E_RNA) where: Base-Base interactions energy: -224.425 where: short stacking energy: -123.478 Base-Backbone interact. energy: 0.246 local terms energy: -117.866287 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -30.952 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: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -331.839319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.839319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.943218 (E_RNA) where: Base-Base interactions energy: -212.317 where: short stacking energy: -96.692 Base-Backbone interact. energy: -1.171 local terms energy: -118.454773 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -30.445 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: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -344.045539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.045539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.049495 (E_RNA) where: Base-Base interactions energy: -231.550 where: short stacking energy: -106.515 Base-Backbone interact. energy: -0.808 local terms energy: -111.692151 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -304.621345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.621345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.860199 (E_RNA) where: Base-Base interactions energy: -207.655 where: short stacking energy: -98.231 Base-Backbone interact. energy: 0.464 local terms energy: -97.669522 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -26.206 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: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -218.492115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.492115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.872119 (E_RNA) where: Base-Base interactions energy: -134.792 where: short stacking energy: -69.204 Base-Backbone interact. energy: -0.135 local terms energy: -83.945105 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -13.550 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -202.348929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.348929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.761713 (E_RNA) where: Base-Base interactions energy: -111.928 where: short stacking energy: -63.363 Base-Backbone interact. energy: 1.025 local terms energy: -91.858613 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -7.700 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: 426 Temperature: 1.350000 Total energy: -193.044725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.044725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.242520 (E_RNA) where: Base-Base interactions energy: -111.925 where: short stacking energy: -59.308 Base-Backbone interact. energy: -2.607 local terms energy: -78.710983 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -9.408 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -391.770499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.770499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.887060 (E_RNA) where: Base-Base interactions energy: -266.605 where: short stacking energy: -113.108 Base-Backbone interact. energy: 0.173 local terms energy: -125.455037 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -364.550286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.550286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.698160 (E_RNA) where: Base-Base interactions energy: -241.866 where: short stacking energy: -125.582 Base-Backbone interact. energy: -0.122 local terms energy: -122.709998 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -353.758320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.758320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.811453 (E_RNA) where: Base-Base interactions energy: -232.857 where: short stacking energy: -118.944 Base-Backbone interact. energy: -1.421 local terms energy: -119.532710 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -32.049 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: 427 Temperature: 1.050000 Total energy: -337.567251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.567251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.567251 (E_RNA) where: Base-Base interactions energy: -230.312 where: short stacking energy: -108.622 Base-Backbone interact. energy: 1.462 local terms energy: -108.716480 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -23.352 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: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -331.530227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.530227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.709794 (E_RNA) where: Base-Base interactions energy: -222.433 where: short stacking energy: -104.759 Base-Backbone interact. energy: -0.769 local terms energy: -108.507474 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -23.162 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -326.865184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.865184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.936993 (E_RNA) where: Base-Base interactions energy: -217.023 where: short stacking energy: -97.164 Base-Backbone interact. energy: 3.477 local terms energy: -113.390048 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -24.615 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: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -320.482484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.482484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.628026 (E_RNA) where: Base-Base interactions energy: -211.115 where: short stacking energy: -100.585 Base-Backbone interact. energy: -1.500 local terms energy: -108.013577 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -26.139 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: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -208.562873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.562873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.688707 (E_RNA) where: Base-Base interactions energy: -125.204 where: short stacking energy: -64.271 Base-Backbone interact. energy: -0.219 local terms energy: -83.265681 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -10.098 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -208.008568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.008568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.120151 (E_RNA) where: Base-Base interactions energy: -123.710 where: short stacking energy: -68.467 Base-Backbone interact. energy: 0.660 local terms energy: -85.069671 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -13.881 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: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -218.954211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.954211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.313774 (E_RNA) where: Base-Base interactions energy: -132.487 where: short stacking energy: -76.313 Base-Backbone interact. energy: -1.381 local terms energy: -85.445366 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -12.377 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -392.345214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.345214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.394993 (E_RNA) where: Base-Base interactions energy: -263.936 where: short stacking energy: -119.327 Base-Backbone interact. energy: -0.889 local terms energy: -127.570179 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -361.576734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.576734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.599487 (E_RNA) where: Base-Base interactions energy: -241.589 where: short stacking energy: -119.874 Base-Backbone interact. energy: -0.528 local terms energy: -119.482577 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -31.678 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: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -350.803608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.803608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.900466 (E_RNA) where: Base-Base interactions energy: -231.889 where: short stacking energy: -116.251 Base-Backbone interact. energy: -1.447 local terms energy: -117.563935 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -32.190 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: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -332.117546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.117546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.218307 (E_RNA) where: Base-Base interactions energy: -217.483 where: short stacking energy: -105.066 Base-Backbone interact. energy: 0.626 local terms energy: -115.360908 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -30.296 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -326.485258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.485258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.587456 (E_RNA) where: Base-Base interactions energy: -221.566 where: short stacking energy: -101.359 Base-Backbone interact. energy: -0.481 local terms energy: -104.541127 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -25.568 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -333.402448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.402448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.643899 (E_RNA) where: Base-Base interactions energy: -226.467 where: short stacking energy: -100.851 Base-Backbone interact. energy: -0.908 local terms energy: -106.269236 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -22.341 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: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -297.364604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.364604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.372059 (E_RNA) where: Base-Base interactions energy: -197.331 where: short stacking energy: -95.743 Base-Backbone interact. energy: -0.155 local terms energy: -99.885425 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -16.273 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: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -201.444111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.444111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.493723 (E_RNA) where: Base-Base interactions energy: -121.046 where: short stacking energy: -67.243 Base-Backbone interact. energy: -0.194 local terms energy: -80.253830 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -17.853 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: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -218.671758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.671758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.717817 (E_RNA) where: Base-Base interactions energy: -137.714 where: short stacking energy: -82.182 Base-Backbone interact. energy: -0.085 local terms energy: -80.919486 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -8.857 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -6.836 tors. eta vs tors. theta energy: -18.809 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: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -194.338869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.338869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.443561 (E_RNA) where: Base-Base interactions energy: -106.884 where: short stacking energy: -58.821 Base-Backbone interact. energy: -0.112 local terms energy: -87.447273 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -6.967 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: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -394.839731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.839731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.052469 (E_RNA) where: Base-Base interactions energy: -264.009 where: short stacking energy: -122.019 Base-Backbone interact. energy: 1.096 local terms energy: -132.138908 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -35.112 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: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -362.819131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.819131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.819131 (E_RNA) where: Base-Base interactions energy: -233.893 where: short stacking energy: -111.596 Base-Backbone interact. energy: -0.930 local terms energy: -127.996010 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -31.505 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: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -348.736195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.736195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.758063 (E_RNA) where: Base-Base interactions energy: -225.413 where: short stacking energy: -117.021 Base-Backbone interact. energy: -1.836 local terms energy: -121.508778 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -345.451428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.451428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.625993 (E_RNA) where: Base-Base interactions energy: -230.578 where: short stacking energy: -116.164 Base-Backbone interact. energy: -0.014 local terms energy: -115.034623 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -32.645 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: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -320.133782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.133782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.254806 (E_RNA) where: Base-Base interactions energy: -213.904 where: short stacking energy: -85.488 Base-Backbone interact. energy: -0.731 local terms energy: -105.619937 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -19.807 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: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -316.723864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.723864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.874219 (E_RNA) where: Base-Base interactions energy: -207.434 where: short stacking energy: -95.241 Base-Backbone interact. energy: -2.031 local terms energy: -107.409056 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -26.826 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: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -299.520582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.520582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.772520 (E_RNA) where: Base-Base interactions energy: -207.397 where: short stacking energy: -104.441 Base-Backbone interact. energy: -1.876 local terms energy: -90.499965 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -20.630 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -224.343001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.343001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.438029 (E_RNA) where: Base-Base interactions energy: -133.904 where: short stacking energy: -72.372 Base-Backbone interact. energy: -0.309 local terms energy: -90.225153 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -15.134 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -218.998734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.998734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.012447 (E_RNA) where: Base-Base interactions energy: -130.985 where: short stacking energy: -77.847 Base-Backbone interact. energy: 0.698 local terms energy: -88.725336 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -16.918 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: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -195.873391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.873391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.091497 (E_RNA) where: Base-Base interactions energy: -104.736 where: short stacking energy: -58.297 Base-Backbone interact. energy: -1.162 local terms energy: -90.192681 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -11.900 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: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -390.089050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.089050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.165019 (E_RNA) where: Base-Base interactions energy: -264.603 where: short stacking energy: -123.838 Base-Backbone interact. energy: -0.604 local terms energy: -124.957196 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -34.066 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: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -349.695724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.695724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.724625 (E_RNA) where: Base-Base interactions energy: -229.160 where: short stacking energy: -108.576 Base-Backbone interact. energy: -0.976 local terms energy: -119.588695 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -28.684 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: 430 Temperature: 1.000000 Total energy: -346.253443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.253443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.401487 (E_RNA) where: Base-Base interactions energy: -234.876 where: short stacking energy: -111.051 Base-Backbone interact. energy: -1.448 local terms energy: -110.078076 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -23.599 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: 430 Temperature: 1.050000 Total energy: -341.837530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.837530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.838173 (E_RNA) where: Base-Base interactions energy: -224.600 where: short stacking energy: -107.184 Base-Backbone interact. energy: -1.304 local terms energy: -115.934519 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -28.568 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: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -323.662819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.662819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.702456 (E_RNA) where: Base-Base interactions energy: -219.604 where: short stacking energy: -103.980 Base-Backbone interact. energy: -0.433 local terms energy: -103.665948 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -312.439361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.439361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.591594 (E_RNA) where: Base-Base interactions energy: -210.584 where: short stacking energy: -94.495 Base-Backbone interact. energy: -0.045 local terms energy: -101.962544 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -17.581 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -314.960240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.960240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.087874 (E_RNA) where: Base-Base interactions energy: -215.689 where: short stacking energy: -99.752 Base-Backbone interact. energy: -0.252 local terms energy: -99.147064 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -25.810 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: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -238.772446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.772446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.015869 (E_RNA) where: Base-Base interactions energy: -138.321 where: short stacking energy: -80.434 Base-Backbone interact. energy: -0.019 local terms energy: -100.676047 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -20.383 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: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -220.912075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.912075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.288913 (E_RNA) where: Base-Base interactions energy: -126.883 where: short stacking energy: -77.120 Base-Backbone interact. energy: -0.706 local terms energy: -93.700685 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -19.314 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -225.009027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.009027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.053476 (E_RNA) where: Base-Base interactions energy: -133.976 where: short stacking energy: -65.051 Base-Backbone interact. energy: -0.140 local terms energy: -90.937564 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -12.151 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -389.185713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.185713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.257953 (E_RNA) where: Base-Base interactions energy: -255.433 where: short stacking energy: -127.275 Base-Backbone interact. energy: -1.297 local terms energy: -132.528025 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -29.163 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -362.057183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.057183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.100768 (E_RNA) where: Base-Base interactions energy: -231.561 where: short stacking energy: -113.374 Base-Backbone interact. energy: -0.252 local terms energy: -130.288107 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -31.878 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: 431 Temperature: 1.000000 Total energy: -356.078527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.078527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.119935 (E_RNA) where: Base-Base interactions energy: -233.677 where: short stacking energy: -111.957 Base-Backbone interact. energy: -2.145 local terms energy: -120.298766 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -28.020 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: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -355.054707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.054707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.178613 (E_RNA) where: Base-Base interactions energy: -237.677 where: short stacking energy: -114.946 Base-Backbone interact. energy: -1.134 local terms energy: -116.367960 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -31.801 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: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -334.687633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.687633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.837256 (E_RNA) where: Base-Base interactions energy: -218.646 where: short stacking energy: -102.638 Base-Backbone interact. energy: -0.811 local terms energy: -115.380054 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -29.352 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: 431 Temperature: 1.150000 Total energy: -312.716041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.716041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.748166 (E_RNA) where: Base-Base interactions energy: -207.657 where: short stacking energy: -98.638 Base-Backbone interact. energy: -0.001 local terms energy: -105.090405 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -23.897 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -299.690741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.690741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.833850 (E_RNA) where: Base-Base interactions energy: -204.104 where: short stacking energy: -95.490 Base-Backbone interact. energy: -0.602 local terms energy: -95.128322 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -16.979 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: 431 Temperature: 1.250000 Total energy: -232.713110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.713110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.873873 (E_RNA) where: Base-Base interactions energy: -141.157 where: short stacking energy: -69.158 Base-Backbone interact. energy: -0.153 local terms energy: -91.563761 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -12.431 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: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -228.618859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.618859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.876192 (E_RNA) where: Base-Base interactions energy: -142.064 where: short stacking energy: -89.071 Base-Backbone interact. energy: -0.043 local terms energy: -86.769077 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -188.956857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.956857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.406634 (E_RNA) where: Base-Base interactions energy: -121.412 where: short stacking energy: -71.895 Base-Backbone interact. energy: 1.565 local terms energy: -69.559729 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -12.039 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -14.509 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: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -392.834454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.834454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.858835 (E_RNA) where: Base-Base interactions energy: -264.278 where: short stacking energy: -128.817 Base-Backbone interact. energy: -0.870 local terms energy: -127.711247 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -29.892 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: 432 Temperature: 0.950000 Total energy: -352.119282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.119282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.130640 (E_RNA) where: Base-Base interactions energy: -230.078 where: short stacking energy: -112.669 Base-Backbone interact. energy: -1.412 local terms energy: -120.640649 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -30.703 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: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -359.717791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.717791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.783394 (E_RNA) where: Base-Base interactions energy: -239.888 where: short stacking energy: -115.976 Base-Backbone interact. energy: 1.251 local terms energy: -121.146935 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -32.638 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: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -341.406762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.406762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.450329 (E_RNA) where: Base-Base interactions energy: -221.703 where: short stacking energy: -108.747 Base-Backbone interact. energy: -0.911 local terms energy: -118.835991 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -28.073 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: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -331.070987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.070987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.110836 (E_RNA) where: Base-Base interactions energy: -218.857 where: short stacking energy: -104.824 Base-Backbone interact. energy: -1.238 local terms energy: -111.016193 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -26.234 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -337.735609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.735609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.984456 (E_RNA) where: Base-Base interactions energy: -227.269 where: short stacking energy: -98.365 Base-Backbone interact. energy: 0.578 local terms energy: -111.293084 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -27.983 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: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -229.766426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.766426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.980383 (E_RNA) where: Base-Base interactions energy: -136.981 where: short stacking energy: -75.805 Base-Backbone interact. energy: -0.115 local terms energy: -92.883526 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -19.816 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: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -276.273072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.273072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.019286 (E_RNA) where: Base-Base interactions energy: -175.548 where: short stacking energy: -80.721 Base-Backbone interact. energy: -0.859 local terms energy: -100.611456 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -17.130 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -202.297216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.297216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.504162 (E_RNA) where: Base-Base interactions energy: -112.604 where: short stacking energy: -65.281 Base-Backbone interact. energy: -0.176 local terms energy: -89.725001 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -8.817 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -199.524013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.524013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.928004 (E_RNA) where: Base-Base interactions energy: -116.876 where: short stacking energy: -66.220 Base-Backbone interact. energy: 1.595 local terms energy: -84.647384 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -15.021 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -391.921456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.921456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.106220 (E_RNA) where: Base-Base interactions energy: -264.788 where: short stacking energy: -126.997 Base-Backbone interact. energy: -2.676 local terms energy: -124.642025 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -31.002 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: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -361.939151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.939151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.939151 (E_RNA) where: Base-Base interactions energy: -237.178 where: short stacking energy: -122.186 Base-Backbone interact. energy: 0.301 local terms energy: -125.061778 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -32.364 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: 433 Temperature: 1.000000 Total energy: -345.854209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.854209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.005598 (E_RNA) where: Base-Base interactions energy: -225.568 where: short stacking energy: -111.175 Base-Backbone interact. energy: -0.016 local terms energy: -120.421791 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -30.531 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -339.664918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.664918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.824981 (E_RNA) where: Base-Base interactions energy: -214.998 where: short stacking energy: -106.717 Base-Backbone interact. energy: -1.545 local terms energy: -123.281914 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -28.081 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -323.084852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.084852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.084852 (E_RNA) where: Base-Base interactions energy: -217.759 where: short stacking energy: -104.769 Base-Backbone interact. energy: -0.912 local terms energy: -104.414258 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -27.580 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: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -319.565527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.565527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.585564 (E_RNA) where: Base-Base interactions energy: -206.814 where: short stacking energy: -95.608 Base-Backbone interact. energy: -1.704 local terms energy: -111.066988 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -25.145 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: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -221.037834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.037834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.087194 (E_RNA) where: Base-Base interactions energy: -137.116 where: short stacking energy: -61.789 Base-Backbone interact. energy: 0.001 local terms energy: -83.971840 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -3.776 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: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -287.259641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.259641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.259641 (E_RNA) where: Base-Base interactions energy: -194.599 where: short stacking energy: -90.560 Base-Backbone interact. energy: -0.339 local terms energy: -92.322106 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -20.377 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: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -206.919164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.919164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.234170 (E_RNA) where: Base-Base interactions energy: -122.988 where: short stacking energy: -73.693 Base-Backbone interact. energy: -1.859 local terms energy: -82.387100 where: bonds (distance) C4'-P energy: -9.896 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -12.541 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -221.631683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.631683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.755743 (E_RNA) where: Base-Base interactions energy: -129.030 where: short stacking energy: -67.863 Base-Backbone interact. energy: 0.472 local terms energy: -93.198359 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -17.092 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -371.859304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.859304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.859304 (E_RNA) where: Base-Base interactions energy: -247.702 where: short stacking energy: -119.200 Base-Backbone interact. energy: -0.340 local terms energy: -123.816954 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -30.211 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: 434 Temperature: 0.950000 Total energy: -380.493739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.493739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.542654 (E_RNA) where: Base-Base interactions energy: -256.780 where: short stacking energy: -117.796 Base-Backbone interact. energy: -0.358 local terms energy: -123.404148 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -356.410988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.410988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.570814 (E_RNA) where: Base-Base interactions energy: -238.163 where: short stacking energy: -101.317 Base-Backbone interact. energy: -0.924 local terms energy: -117.484238 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -27.020 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -341.158230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.158230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.158230 (E_RNA) where: Base-Base interactions energy: -223.674 where: short stacking energy: -111.884 Base-Backbone interact. energy: -0.603 local terms energy: -116.881701 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -30.295 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: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -338.318085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.318085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.379076 (E_RNA) where: Base-Base interactions energy: -222.447 where: short stacking energy: -108.198 Base-Backbone interact. energy: -1.180 local terms energy: -114.751774 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -30.643 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: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -320.202383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.202383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.236739 (E_RNA) where: Base-Base interactions energy: -216.503 where: short stacking energy: -101.579 Base-Backbone interact. energy: -1.357 local terms energy: -102.375907 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -23.771 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: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -303.161067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.161067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.185562 (E_RNA) where: Base-Base interactions energy: -197.580 where: short stacking energy: -98.498 Base-Backbone interact. energy: -0.693 local terms energy: -104.912020 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -25.537 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: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -215.825602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.825602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.978149 (E_RNA) where: Base-Base interactions energy: -120.162 where: short stacking energy: -68.329 Base-Backbone interact. energy: -0.345 local terms energy: -95.471508 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -16.011 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: 434 Temperature: 1.300000 Total energy: -207.204708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.204708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.324452 (E_RNA) where: Base-Base interactions energy: -116.260 where: short stacking energy: -60.007 Base-Backbone interact. energy: -0.228 local terms energy: -90.836103 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -11.457 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -206.722402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.722402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.818710 (E_RNA) where: Base-Base interactions energy: -129.893 where: short stacking energy: -72.456 Base-Backbone interact. energy: -0.751 local terms energy: -76.175190 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -10.364 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -14.278 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -394.220240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.220240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.220240 (E_RNA) where: Base-Base interactions energy: -257.897 where: short stacking energy: -122.554 Base-Backbone interact. energy: -1.587 local terms energy: -134.735826 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -33.516 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: 435 Temperature: 0.950000 Total energy: -359.038208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.038208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.089266 (E_RNA) where: Base-Base interactions energy: -241.077 where: short stacking energy: -111.942 Base-Backbone interact. energy: -0.695 local terms energy: -117.317205 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -26.892 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -364.611549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.611549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.614232 (E_RNA) where: Base-Base interactions energy: -249.819 where: short stacking energy: -116.962 Base-Backbone interact. energy: 0.766 local terms energy: -115.561469 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -28.450 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -336.194900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.194900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.209020 (E_RNA) where: Base-Base interactions energy: -221.544 where: short stacking energy: -103.108 Base-Backbone interact. energy: -0.204 local terms energy: -114.461199 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -26.471 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: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -324.312155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.312155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.386030 (E_RNA) where: Base-Base interactions energy: -220.833 where: short stacking energy: -104.207 Base-Backbone interact. energy: -1.801 local terms energy: -101.751218 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -25.106 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: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -327.928267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.928267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.928267 (E_RNA) where: Base-Base interactions energy: -227.086 where: short stacking energy: -110.268 Base-Backbone interact. energy: -0.331 local terms energy: -100.511680 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -23.540 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: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -311.455324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.455324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.764102 (E_RNA) where: Base-Base interactions energy: -201.947 where: short stacking energy: -89.801 Base-Backbone interact. energy: -1.929 local terms energy: -107.888643 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -26.838 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: 435 Temperature: 1.250000 Total energy: -224.365500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.365500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.763755 (E_RNA) where: Base-Base interactions energy: -136.192 where: short stacking energy: -72.851 Base-Backbone interact. energy: 0.037 local terms energy: -88.608793 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -13.927 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -200.200914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.200914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.256877 (E_RNA) where: Base-Base interactions energy: -121.789 where: short stacking energy: -57.500 Base-Backbone interact. energy: -0.543 local terms energy: -77.924936 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -12.587 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: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -197.364643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.364643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.482398 (E_RNA) where: Base-Base interactions energy: -111.811 where: short stacking energy: -49.857 Base-Backbone interact. energy: -0.503 local terms energy: -85.168518 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -9.350 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -375.194404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.194404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.286136 (E_RNA) where: Base-Base interactions energy: -249.731 where: short stacking energy: -121.417 Base-Backbone interact. energy: -0.119 local terms energy: -125.436259 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -33.273 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: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -373.379995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.379995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.386951 (E_RNA) where: Base-Base interactions energy: -260.007 where: short stacking energy: -124.442 Base-Backbone interact. energy: -1.721 local terms energy: -111.658907 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -34.823 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: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -354.674871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.674871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.749378 (E_RNA) where: Base-Base interactions energy: -235.493 where: short stacking energy: -109.349 Base-Backbone interact. energy: -2.408 local terms energy: -116.848795 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -26.228 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: 436 Temperature: 1.050000 Total energy: -350.870967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.870967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.949561 (E_RNA) where: Base-Base interactions energy: -226.782 where: short stacking energy: -106.433 Base-Backbone interact. energy: -3.099 local terms energy: -121.069012 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -30.735 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: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -326.015490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.015490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.028198 (E_RNA) where: Base-Base interactions energy: -214.041 where: short stacking energy: -107.095 Base-Backbone interact. energy: -0.038 local terms energy: -111.948912 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -27.926 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -324.804091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.804091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.902725 (E_RNA) where: Base-Base interactions energy: -204.872 where: short stacking energy: -100.416 Base-Backbone interact. energy: 1.320 local terms energy: -121.350493 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -25.672 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -302.554046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.554046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.586102 (E_RNA) where: Base-Base interactions energy: -199.094 where: short stacking energy: -95.411 Base-Backbone interact. energy: -0.962 local terms energy: -102.530003 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -19.763 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: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -224.357794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.357794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.402632 (E_RNA) where: Base-Base interactions energy: -134.909 where: short stacking energy: -81.628 Base-Backbone interact. energy: -1.922 local terms energy: -87.570858 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -17.078 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: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -213.659413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.659413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.709283 (E_RNA) where: Base-Base interactions energy: -125.646 where: short stacking energy: -71.205 Base-Backbone interact. energy: -0.099 local terms energy: -87.964426 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -15.379 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -210.228578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.228578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.233450 (E_RNA) where: Base-Base interactions energy: -125.669 where: short stacking energy: -69.811 Base-Backbone interact. energy: -0.135 local terms energy: -84.429429 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -1.435 tors. eta vs tors. theta energy: -13.073 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: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -366.364877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.364877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.393143 (E_RNA) where: Base-Base interactions energy: -242.040 where: short stacking energy: -118.603 Base-Backbone interact. energy: -0.112 local terms energy: -124.241202 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -31.272 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: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -384.779474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.779474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.779474 (E_RNA) where: Base-Base interactions energy: -259.485 where: short stacking energy: -126.926 Base-Backbone interact. energy: -0.756 local terms energy: -124.537781 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -31.812 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: 437 Temperature: 1.000000 Total energy: -340.778726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.778726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.854976 (E_RNA) where: Base-Base interactions energy: -224.709 where: short stacking energy: -115.156 Base-Backbone interact. energy: -0.218 local terms energy: -115.928744 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -28.894 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: 437 Temperature: 1.050000 Total energy: -339.543011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.543011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.597781 (E_RNA) where: Base-Base interactions energy: -222.612 where: short stacking energy: -105.569 Base-Backbone interact. energy: -1.520 local terms energy: -115.465658 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -29.385 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: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -323.429355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.429355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.623822 (E_RNA) where: Base-Base interactions energy: -211.943 where: short stacking energy: -104.119 Base-Backbone interact. energy: 0.615 local terms energy: -112.295304 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -22.138 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -330.291300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.291300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.400936 (E_RNA) where: Base-Base interactions energy: -210.856 where: short stacking energy: -105.099 Base-Backbone interact. energy: -0.517 local terms energy: -119.027850 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -23.818 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: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -303.991972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.991972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.206578 (E_RNA) where: Base-Base interactions energy: -196.444 where: short stacking energy: -97.167 Base-Backbone interact. energy: -0.361 local terms energy: -107.401860 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -25.292 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: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -253.770300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.770300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.807918 (E_RNA) where: Base-Base interactions energy: -143.555 where: short stacking energy: -84.033 Base-Backbone interact. energy: -0.234 local terms energy: -110.019402 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -22.195 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: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -228.819583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.819583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.932119 (E_RNA) where: Base-Base interactions energy: -134.914 where: short stacking energy: -71.491 Base-Backbone interact. energy: -0.782 local terms energy: -93.236636 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -13.823 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: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -214.022352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.022352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.107194 (E_RNA) where: Base-Base interactions energy: -109.239 where: short stacking energy: -53.374 Base-Backbone interact. energy: -1.130 local terms energy: -103.738669 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -15.575 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -360.991729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.991729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.050435 (E_RNA) where: Base-Base interactions energy: -235.927 where: short stacking energy: -118.650 Base-Backbone interact. energy: -0.901 local terms energy: -124.222741 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -357.789882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.789882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.789965 (E_RNA) where: Base-Base interactions energy: -232.074 where: short stacking energy: -116.913 Base-Backbone interact. energy: -0.320 local terms energy: -125.395230 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -29.585 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: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -339.323609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.323609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.389509 (E_RNA) where: Base-Base interactions energy: -228.993 where: short stacking energy: -105.288 Base-Backbone interact. energy: -0.308 local terms energy: -110.088644 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -27.078 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: 438 Temperature: 1.050000 Total energy: -347.745764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.745764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.773117 (E_RNA) where: Base-Base interactions energy: -227.190 where: short stacking energy: -112.344 Base-Backbone interact. energy: -0.963 local terms energy: -119.620364 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -25.847 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: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -320.740991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.740991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.222999 (E_RNA) where: Base-Base interactions energy: -205.793 where: short stacking energy: -96.632 Base-Backbone interact. energy: -0.694 local terms energy: -114.736822 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -24.769 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: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -321.106651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.106651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.308648 (E_RNA) where: Base-Base interactions energy: -217.208 where: short stacking energy: -103.695 Base-Backbone interact. energy: -0.434 local terms energy: -103.667194 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -25.517 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: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -328.357442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.357442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.477597 (E_RNA) where: Base-Base interactions energy: -220.971 where: short stacking energy: -94.429 Base-Backbone interact. energy: -0.685 local terms energy: -106.822218 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -20.151 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: 438 Temperature: 1.250000 Total energy: -223.379558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.379558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.473618 (E_RNA) where: Base-Base interactions energy: -134.256 where: short stacking energy: -82.999 Base-Backbone interact. energy: -0.253 local terms energy: -88.964627 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -15.362 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: 438 Temperature: 1.300000 Total energy: -215.872751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.872751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.001194 (E_RNA) where: Base-Base interactions energy: -132.230 where: short stacking energy: -68.113 Base-Backbone interact. energy: -0.270 local terms energy: -83.501374 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -13.764 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -204.888341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.888341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.016158 (E_RNA) where: Base-Base interactions energy: -115.577 where: short stacking energy: -54.168 Base-Backbone interact. energy: -0.814 local terms energy: -88.625732 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -8.499 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -364.027750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.027750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.091737 (E_RNA) where: Base-Base interactions energy: -237.570 where: short stacking energy: -123.615 Base-Backbone interact. energy: -0.374 local terms energy: -126.148190 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -35.128 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: 439 Temperature: 0.950000 Total energy: -362.063146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.063146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.116463 (E_RNA) where: Base-Base interactions energy: -240.488 where: short stacking energy: -113.696 Base-Backbone interact. energy: -0.851 local terms energy: -120.777443 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -31.343 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: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -343.023925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.023925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.076317 (E_RNA) where: Base-Base interactions energy: -217.902 where: short stacking energy: -102.019 Base-Backbone interact. energy: -0.473 local terms energy: -124.700936 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -26.265 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: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -310.630232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.630232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.705499 (E_RNA) where: Base-Base interactions energy: -205.346 where: short stacking energy: -96.786 Base-Backbone interact. energy: 1.780 local terms energy: -107.139722 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -16.874 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: 439 Temperature: 1.100000 Total energy: -327.711216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.711216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.823305 (E_RNA) where: Base-Base interactions energy: -218.076 where: short stacking energy: -109.092 Base-Backbone interact. energy: -0.324 local terms energy: -109.422724 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -318.956942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.956942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.975491 (E_RNA) where: Base-Base interactions energy: -218.383 where: short stacking energy: -93.624 Base-Backbone interact. energy: -0.543 local terms energy: -100.049849 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -22.476 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: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -303.736080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.736080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.807067 (E_RNA) where: Base-Base interactions energy: -201.223 where: short stacking energy: -82.309 Base-Backbone interact. energy: -0.378 local terms energy: -102.206191 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -21.453 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: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -245.519653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.519653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.627821 (E_RNA) where: Base-Base interactions energy: -143.974 where: short stacking energy: -82.001 Base-Backbone interact. energy: -0.760 local terms energy: -100.894522 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -24.531 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: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -204.260962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.260962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.327885 (E_RNA) where: Base-Base interactions energy: -119.988 where: short stacking energy: -61.761 Base-Backbone interact. energy: 0.011 local terms energy: -84.350464 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: -10.589 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -192.970892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.970892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.312808 (E_RNA) where: Base-Base interactions energy: -116.510 where: short stacking energy: -52.765 Base-Backbone interact. energy: -0.461 local terms energy: -76.341735 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -5.164 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: 440 Temperature: 0.900000 Total energy: -371.635919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.635919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.647427 (E_RNA) where: Base-Base interactions energy: -242.861 where: short stacking energy: -120.644 Base-Backbone interact. energy: -1.801 local terms energy: -126.985450 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -33.521 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: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -354.684671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.684671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.731658 (E_RNA) where: Base-Base interactions energy: -231.018 where: short stacking energy: -116.013 Base-Backbone interact. energy: 0.774 local terms energy: -124.488102 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -29.483 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -354.349771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.349771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.380424 (E_RNA) where: Base-Base interactions energy: -232.104 where: short stacking energy: -118.086 Base-Backbone interact. energy: -0.845 local terms energy: -121.431827 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -30.446 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: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -329.945703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.945703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.050825 (E_RNA) where: Base-Base interactions energy: -220.872 where: short stacking energy: -100.708 Base-Backbone interact. energy: -1.723 local terms energy: -107.455584 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -25.384 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: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -334.651410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.651410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.745242 (E_RNA) where: Base-Base interactions energy: -213.976 where: short stacking energy: -103.831 Base-Backbone interact. energy: -0.923 local terms energy: -119.845809 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -319.906916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.906916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.913699 (E_RNA) where: Base-Base interactions energy: -208.574 where: short stacking energy: -96.251 Base-Backbone interact. energy: -0.691 local terms energy: -110.648467 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -27.851 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: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -292.663295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.663295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.958552 (E_RNA) where: Base-Base interactions energy: -190.547 where: short stacking energy: -91.264 Base-Backbone interact. energy: -0.583 local terms energy: -101.828004 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -18.851 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: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -247.966676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.966676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.129716 (E_RNA) where: Base-Base interactions energy: -141.062 where: short stacking energy: -89.700 Base-Backbone interact. energy: -0.282 local terms energy: -106.785596 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -26.088 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: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -211.882346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.882346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.921425 (E_RNA) where: Base-Base interactions energy: -132.056 where: short stacking energy: -69.593 Base-Backbone interact. energy: 1.160 local terms energy: -81.025155 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -8.089 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: 440 Temperature: 1.350000 Total energy: -201.414267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.414267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.653147 (E_RNA) where: Base-Base interactions energy: -126.640 where: short stacking energy: -57.047 Base-Backbone interact. energy: -0.466 local terms energy: -74.546724 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -10.544 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: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -365.119356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.119356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.171232 (E_RNA) where: Base-Base interactions energy: -240.782 where: short stacking energy: -125.984 Base-Backbone interact. energy: -0.446 local terms energy: -123.943759 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -34.171 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: 441 Temperature: 0.950000 Total energy: -354.872140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.872140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.927913 (E_RNA) where: Base-Base interactions energy: -237.081 where: short stacking energy: -110.967 Base-Backbone interact. energy: -0.294 local terms energy: -117.553027 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -30.445 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -348.747028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.747028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.866549 (E_RNA) where: Base-Base interactions energy: -230.783 where: short stacking energy: -120.191 Base-Backbone interact. energy: 0.811 local terms energy: -118.895427 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -28.898 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -345.730945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.730945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.791813 (E_RNA) where: Base-Base interactions energy: -223.645 where: short stacking energy: -116.385 Base-Backbone interact. energy: 0.279 local terms energy: -122.425490 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -30.681 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: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -317.795676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.795676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.121482 (E_RNA) where: Base-Base interactions energy: -210.390 where: short stacking energy: -104.825 Base-Backbone interact. energy: -0.678 local terms energy: -107.053339 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -25.055 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -325.914619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.914619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.078203 (E_RNA) where: Base-Base interactions energy: -215.584 where: short stacking energy: -108.438 Base-Backbone interact. energy: -0.108 local terms energy: -110.386493 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -29.998 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: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -284.261596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.261596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.469082 (E_RNA) where: Base-Base interactions energy: -186.625 where: short stacking energy: -95.375 Base-Backbone interact. energy: -0.020 local terms energy: -97.824661 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -26.049 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: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -235.150841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.150841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.228056 (E_RNA) where: Base-Base interactions energy: -143.631 where: short stacking energy: -67.224 Base-Backbone interact. energy: -0.534 local terms energy: -91.063568 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -12.131 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: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -223.200041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.200041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.581750 (E_RNA) where: Base-Base interactions energy: -128.290 where: short stacking energy: -78.274 Base-Backbone interact. energy: -0.072 local terms energy: -95.219841 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -18.301 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: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -214.230181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.230181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.347185 (E_RNA) where: Base-Base interactions energy: -135.143 where: short stacking energy: -65.748 Base-Backbone interact. energy: -0.354 local terms energy: -78.850888 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -11.786 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -18.292 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: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -366.475918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.475918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.494906 (E_RNA) where: Base-Base interactions energy: -244.307 where: short stacking energy: -123.985 Base-Backbone interact. energy: -1.124 local terms energy: -121.064475 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -25.888 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: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -359.114073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.114073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.283403 (E_RNA) where: Base-Base interactions energy: -239.694 where: short stacking energy: -109.358 Base-Backbone interact. energy: -0.735 local terms energy: -118.854091 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -30.984 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: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -360.670617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.670617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.670701 (E_RNA) where: Base-Base interactions energy: -235.788 where: short stacking energy: -120.514 Base-Backbone interact. energy: -0.344 local terms energy: -124.538357 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -30.939 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: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -340.620163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.620163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.054349 (E_RNA) where: Base-Base interactions energy: -220.443 where: short stacking energy: -105.821 Base-Backbone interact. energy: -0.585 local terms energy: -120.026081 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -26.736 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: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -320.130337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.130337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.247939 (E_RNA) where: Base-Base interactions energy: -224.866 where: short stacking energy: -111.228 Base-Backbone interact. energy: -0.023 local terms energy: -95.359060 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -28.390 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: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -309.582570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.582570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.616000 (E_RNA) where: Base-Base interactions energy: -204.714 where: short stacking energy: -105.158 Base-Backbone interact. energy: -0.583 local terms energy: -104.319055 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -255.418039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.418039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.710991 (E_RNA) where: Base-Base interactions energy: -150.886 where: short stacking energy: -88.379 Base-Backbone interact. energy: -0.761 local terms energy: -104.064064 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -19.207 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -284.007604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.007604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.016986 (E_RNA) where: Base-Base interactions energy: -187.431 where: short stacking energy: -87.231 Base-Backbone interact. energy: -0.436 local terms energy: -96.150044 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -20.114 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: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -217.384855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.384855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.471615 (E_RNA) where: Base-Base interactions energy: -128.788 where: short stacking energy: -66.846 Base-Backbone interact. energy: -0.426 local terms energy: -88.258198 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -12.139 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: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -194.108720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.108720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.263142 (E_RNA) where: Base-Base interactions energy: -114.552 where: short stacking energy: -57.204 Base-Backbone interact. energy: -0.778 local terms energy: -78.933942 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -13.178 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: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -367.300751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.300751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.346004 (E_RNA) where: Base-Base interactions energy: -246.263 where: short stacking energy: -120.217 Base-Backbone interact. energy: 0.138 local terms energy: -121.220608 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -368.073455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.073455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.156351 (E_RNA) where: Base-Base interactions energy: -247.590 where: short stacking energy: -110.525 Base-Backbone interact. energy: -1.882 local terms energy: -118.684594 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -26.896 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: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -347.236288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.236288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.381436 (E_RNA) where: Base-Base interactions energy: -231.017 where: short stacking energy: -112.401 Base-Backbone interact. energy: -1.625 local terms energy: -114.738762 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -29.136 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: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -345.265879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.265879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.340495 (E_RNA) where: Base-Base interactions energy: -231.628 where: short stacking energy: -109.338 Base-Backbone interact. energy: -0.698 local terms energy: -113.015211 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -24.796 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -325.255391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.255391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.280047 (E_RNA) where: Base-Base interactions energy: -214.092 where: short stacking energy: -95.817 Base-Backbone interact. energy: -0.347 local terms energy: -110.841915 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -29.854 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: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -270.939900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.939900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.942940 (E_RNA) where: Base-Base interactions energy: -156.771 where: short stacking energy: -89.267 Base-Backbone interact. energy: -0.408 local terms energy: -113.764009 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -25.528 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: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -313.203441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.203441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.442951 (E_RNA) where: Base-Base interactions energy: -212.889 where: short stacking energy: -97.727 Base-Backbone interact. energy: -1.459 local terms energy: -99.095228 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -21.462 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -226.537240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.537240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.622705 (E_RNA) where: Base-Base interactions energy: -135.117 where: short stacking energy: -69.148 Base-Backbone interact. energy: -1.279 local terms energy: -90.226648 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -12.334 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -258.172614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.172614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.201198 (E_RNA) where: Base-Base interactions energy: -178.514 where: short stacking energy: -71.687 Base-Backbone interact. energy: -0.417 local terms energy: -79.270292 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -9.785 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -14.265 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: 443 Temperature: 1.350000 Total energy: -208.610216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.610216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.706502 (E_RNA) where: Base-Base interactions energy: -118.435 where: short stacking energy: -58.318 Base-Backbone interact. energy: -0.268 local terms energy: -90.004065 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -12.775 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -365.663224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.663224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.741189 (E_RNA) where: Base-Base interactions energy: -247.883 where: short stacking energy: -117.801 Base-Backbone interact. energy: -0.320 local terms energy: -117.538675 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -35.253 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: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -350.656513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.656513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.656513 (E_RNA) where: Base-Base interactions energy: -229.290 where: short stacking energy: -117.545 Base-Backbone interact. energy: -0.179 local terms energy: -121.187013 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -29.889 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: 444 Temperature: 1.000000 Total energy: -343.346363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.346363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.413901 (E_RNA) where: Base-Base interactions energy: -219.937 where: short stacking energy: -110.048 Base-Backbone interact. energy: -0.046 local terms energy: -123.430307 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -30.842 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: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -343.372756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.372756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.388822 (E_RNA) where: Base-Base interactions energy: -224.937 where: short stacking energy: -104.424 Base-Backbone interact. energy: -1.040 local terms energy: -117.411673 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -26.436 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: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -325.653474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.653474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.669009 (E_RNA) where: Base-Base interactions energy: -210.472 where: short stacking energy: -107.708 Base-Backbone interact. energy: -0.298 local terms energy: -114.898940 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -28.432 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: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -241.782846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.782846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.918058 (E_RNA) where: Base-Base interactions energy: -149.665 where: short stacking energy: -82.792 Base-Backbone interact. energy: -0.184 local terms energy: -92.069534 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -14.752 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: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -310.536183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.536183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.562078 (E_RNA) where: Base-Base interactions energy: -203.048 where: short stacking energy: -98.801 Base-Backbone interact. energy: -0.685 local terms energy: -106.829133 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -25.555 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: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -233.000167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.000167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.001635 (E_RNA) where: Base-Base interactions energy: -134.680 where: short stacking energy: -73.568 Base-Backbone interact. energy: 0.751 local terms energy: -99.072660 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -15.109 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: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -283.280214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.280214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.294213 (E_RNA) where: Base-Base interactions energy: -197.911 where: short stacking energy: -86.681 Base-Backbone interact. energy: -0.719 local terms energy: -84.664086 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -16.499 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: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -217.954529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.954529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.090166 (E_RNA) where: Base-Base interactions energy: -137.460 where: short stacking energy: -80.061 Base-Backbone interact. energy: -0.175 local terms energy: -80.454764 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -11.466 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -12.136 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: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -379.140089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.140089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.304916 (E_RNA) where: Base-Base interactions energy: -245.955 where: short stacking energy: -114.421 Base-Backbone interact. energy: -0.601 local terms energy: -132.749473 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -32.864 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -355.421493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.421493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.467815 (E_RNA) where: Base-Base interactions energy: -240.009 where: short stacking energy: -122.799 Base-Backbone interact. energy: -0.178 local terms energy: -115.280518 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -29.052 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: 445 Temperature: 1.000000 Total energy: -357.647078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.647078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.647078 (E_RNA) where: Base-Base interactions energy: -238.909 where: short stacking energy: -104.294 Base-Backbone interact. energy: -2.418 local terms energy: -116.320900 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -22.772 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: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -344.101463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.101463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.193388 (E_RNA) where: Base-Base interactions energy: -225.696 where: short stacking energy: -114.718 Base-Backbone interact. energy: -0.226 local terms energy: -118.270917 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -32.431 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: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -333.852843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.852843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.040870 (E_RNA) where: Base-Base interactions energy: -222.931 where: short stacking energy: -102.406 Base-Backbone interact. energy: -1.014 local terms energy: -110.095579 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -27.709 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: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -301.166216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.166216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.203884 (E_RNA) where: Base-Base interactions energy: -186.714 where: short stacking energy: -103.089 Base-Backbone interact. energy: -0.306 local terms energy: -114.183622 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: -30.483 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: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -233.807160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.807160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.961016 (E_RNA) where: Base-Base interactions energy: -142.611 where: short stacking energy: -82.935 Base-Backbone interact. energy: -0.252 local terms energy: -91.098356 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -304.599423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.599423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.161040 (E_RNA) where: Base-Base interactions energy: -207.882 where: short stacking energy: -94.881 Base-Backbone interact. energy: -1.521 local terms energy: -95.758172 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -9.106 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -222.559193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.559193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.649827 (E_RNA) where: Base-Base interactions energy: -137.203 where: short stacking energy: -77.548 Base-Backbone interact. energy: -0.062 local terms energy: -85.383990 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -11.733 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: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -207.225708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.225708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.371580 (E_RNA) where: Base-Base interactions energy: -131.646 where: short stacking energy: -73.398 Base-Backbone interact. energy: -0.100 local terms energy: -75.625656 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -10.623 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: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -366.042237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.042237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.043481 (E_RNA) where: Base-Base interactions energy: -242.114 where: short stacking energy: -124.664 Base-Backbone interact. energy: -1.012 local terms energy: -122.917084 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -373.239430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.239430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.305905 (E_RNA) where: Base-Base interactions energy: -252.389 where: short stacking energy: -118.093 Base-Backbone interact. energy: -0.195 local terms energy: -120.721414 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -30.694 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: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -349.968918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.968918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.155921 (E_RNA) where: Base-Base interactions energy: -230.954 where: short stacking energy: -119.494 Base-Backbone interact. energy: -0.197 local terms energy: -119.005135 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -32.069 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: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -353.726586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.726586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.818215 (E_RNA) where: Base-Base interactions energy: -248.521 where: short stacking energy: -118.307 Base-Backbone interact. energy: -0.892 local terms energy: -104.405719 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -27.450 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: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -339.865226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.865226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.295841 (E_RNA) where: Base-Base interactions energy: -218.055 where: short stacking energy: -112.479 Base-Backbone interact. energy: -0.287 local terms energy: -121.953759 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -29.204 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: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -327.512639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.512639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.616442 (E_RNA) where: Base-Base interactions energy: -222.470 where: short stacking energy: -114.817 Base-Backbone interact. energy: -0.440 local terms energy: -104.707175 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -25.137 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: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -297.174526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.174526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.310159 (E_RNA) where: Base-Base interactions energy: -209.420 where: short stacking energy: -99.504 Base-Backbone interact. energy: 0.354 local terms energy: -88.244876 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -4.766 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -23.931 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: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -217.649378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.649378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.907263 (E_RNA) where: Base-Base interactions energy: -136.108 where: short stacking energy: -61.572 Base-Backbone interact. energy: -0.428 local terms energy: -81.371116 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -10.216 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -204.056693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.056693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.486938 (E_RNA) where: Base-Base interactions energy: -126.966 where: short stacking energy: -73.310 Base-Backbone interact. energy: 0.669 local terms energy: -78.190650 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -3.340 tors. eta vs tors. theta energy: -18.325 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: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -199.294854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.294854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.560315 (E_RNA) where: Base-Base interactions energy: -118.417 where: short stacking energy: -66.111 Base-Backbone interact. energy: -0.413 local terms energy: -80.730904 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -9.263 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: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -361.877314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.877314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.884207 (E_RNA) where: Base-Base interactions energy: -235.334 where: short stacking energy: -114.488 Base-Backbone interact. energy: -1.320 local terms energy: -125.230639 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -26.908 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: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -364.868758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.868758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.982111 (E_RNA) where: Base-Base interactions energy: -235.115 where: short stacking energy: -122.035 Base-Backbone interact. energy: -0.848 local terms energy: -129.018898 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -33.012 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -362.643780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.643780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.718007 (E_RNA) where: Base-Base interactions energy: -240.277 where: short stacking energy: -115.326 Base-Backbone interact. energy: -0.761 local terms energy: -121.679381 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -343.489367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.489367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.511196 (E_RNA) where: Base-Base interactions energy: -230.069 where: short stacking energy: -102.004 Base-Backbone interact. energy: -1.308 local terms energy: -112.134756 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -26.307 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: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -330.954224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.954224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.044485 (E_RNA) where: Base-Base interactions energy: -210.123 where: short stacking energy: -102.139 Base-Backbone interact. energy: -0.616 local terms energy: -120.305666 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -28.641 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: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -305.457418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.457418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.508333 (E_RNA) where: Base-Base interactions energy: -199.703 where: short stacking energy: -89.878 Base-Backbone interact. energy: 0.221 local terms energy: -106.026032 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -20.870 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: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -321.148331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.148331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.279692 (E_RNA) where: Base-Base interactions energy: -200.972 where: short stacking energy: -90.752 Base-Backbone interact. energy: -0.611 local terms energy: -119.696830 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -27.920 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: 447 Temperature: 1.250000 Total energy: -247.238232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.238232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.338683 (E_RNA) where: Base-Base interactions energy: -148.812 where: short stacking energy: -94.897 Base-Backbone interact. energy: -0.052 local terms energy: -98.474943 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -18.423 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: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -212.164976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.164976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.214234 (E_RNA) where: Base-Base interactions energy: -122.834 where: short stacking energy: -73.751 Base-Backbone interact. energy: -0.086 local terms energy: -89.294211 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -17.479 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -205.682774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.682774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.719827 (E_RNA) where: Base-Base interactions energy: -125.283 where: short stacking energy: -69.033 Base-Backbone interact. energy: -0.952 local terms energy: -79.484381 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -15.545 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: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -369.722561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.722561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.771627 (E_RNA) where: Base-Base interactions energy: -232.706 where: short stacking energy: -121.603 Base-Backbone interact. energy: -0.480 local terms energy: -136.585859 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -357.721301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.721301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.822481 (E_RNA) where: Base-Base interactions energy: -238.431 where: short stacking energy: -117.628 Base-Backbone interact. energy: -1.041 local terms energy: -118.350855 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -32.026 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: 448 Temperature: 1.000000 Total energy: -359.480802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.480802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.489290 (E_RNA) where: Base-Base interactions energy: -244.162 where: short stacking energy: -122.343 Base-Backbone interact. energy: 0.243 local terms energy: -115.570196 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -30.814 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: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -344.915252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.915252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.017979 (E_RNA) where: Base-Base interactions energy: -239.833 where: short stacking energy: -120.601 Base-Backbone interact. energy: -0.563 local terms energy: -104.621998 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -333.677397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.677397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.060065 (E_RNA) where: Base-Base interactions energy: -220.199 where: short stacking energy: -101.285 Base-Backbone interact. energy: -1.114 local terms energy: -112.747818 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -22.534 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -316.686755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.686755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.027647 (E_RNA) where: Base-Base interactions energy: -201.491 where: short stacking energy: -99.483 Base-Backbone interact. energy: -0.477 local terms energy: -115.059033 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -29.160 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: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -310.699981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.699981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.699981 (E_RNA) where: Base-Base interactions energy: -218.187 where: short stacking energy: -99.652 Base-Backbone interact. energy: -0.134 local terms energy: -92.378863 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -23.803 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: 448 Temperature: 1.250000 Total energy: -266.872630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.872630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.029223 (E_RNA) where: Base-Base interactions energy: -177.047 where: short stacking energy: -76.130 Base-Backbone interact. energy: -2.219 local terms energy: -87.762762 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -18.968 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: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -214.526833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.526833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.638502 (E_RNA) where: Base-Base interactions energy: -115.375 where: short stacking energy: -62.960 Base-Backbone interact. energy: -0.291 local terms energy: -98.973345 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -13.827 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: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -196.363877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.363877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.437248 (E_RNA) where: Base-Base interactions energy: -122.658 where: short stacking energy: -71.566 Base-Backbone interact. energy: 0.411 local terms energy: -74.189859 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -10.799 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: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -365.570151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.570151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.658479 (E_RNA) where: Base-Base interactions energy: -240.548 where: short stacking energy: -114.661 Base-Backbone interact. energy: -0.534 local terms energy: -124.575996 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -30.614 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: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -361.390486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.390486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.403663 (E_RNA) where: Base-Base interactions energy: -244.322 where: short stacking energy: -123.853 Base-Backbone interact. energy: -0.632 local terms energy: -116.449752 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -31.416 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: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -362.837583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.837583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.837583 (E_RNA) where: Base-Base interactions energy: -245.452 where: short stacking energy: -119.945 Base-Backbone interact. energy: -1.050 local terms energy: -116.335243 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -333.139400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.139400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.186329 (E_RNA) where: Base-Base interactions energy: -214.575 where: short stacking energy: -112.677 Base-Backbone interact. energy: -0.169 local terms energy: -118.441825 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -328.515388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.515388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.594954 (E_RNA) where: Base-Base interactions energy: -220.970 where: short stacking energy: -109.330 Base-Backbone interact. energy: -0.638 local terms energy: -106.986767 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -20.679 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: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -326.244775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.244775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.260481 (E_RNA) where: Base-Base interactions energy: -213.540 where: short stacking energy: -101.784 Base-Backbone interact. energy: 0.874 local terms energy: -113.594337 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -25.502 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: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -309.716738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.716738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.964046 (E_RNA) where: Base-Base interactions energy: -203.990 where: short stacking energy: -99.343 Base-Backbone interact. energy: 1.071 local terms energy: -107.045642 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -31.641 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: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -265.762076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.762076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.933286 (E_RNA) where: Base-Base interactions energy: -164.865 where: short stacking energy: -78.284 Base-Backbone interact. energy: -1.099 local terms energy: -99.969784 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -18.605 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: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -230.467457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.467457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.616539 (E_RNA) where: Base-Base interactions energy: -136.249 where: short stacking energy: -78.332 Base-Backbone interact. energy: -1.346 local terms energy: -93.021327 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -19.489 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: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -212.938510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.938510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.081911 (E_RNA) where: Base-Base interactions energy: -120.491 where: short stacking energy: -68.700 Base-Backbone interact. energy: -0.189 local terms energy: -92.401874 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -15.915 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: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -371.616999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.616999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.728302 (E_RNA) where: Base-Base interactions energy: -247.698 where: short stacking energy: -121.937 Base-Backbone interact. energy: -0.280 local terms energy: -123.750489 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -33.744 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: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -369.601471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.601471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.715621 (E_RNA) where: Base-Base interactions energy: -244.843 where: short stacking energy: -117.324 Base-Backbone interact. energy: -0.435 local terms energy: -124.438135 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -30.326 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: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -336.448294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.448294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.449161 (E_RNA) where: Base-Base interactions energy: -226.065 where: short stacking energy: -110.500 Base-Backbone interact. energy: 0.616 local terms energy: -111.000475 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -26.309 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: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -353.496666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.496666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.548109 (E_RNA) where: Base-Base interactions energy: -237.240 where: short stacking energy: -117.293 Base-Backbone interact. energy: 2.208 local terms energy: -118.515568 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -27.356 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: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -324.840573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.840573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.936331 (E_RNA) where: Base-Base interactions energy: -216.942 where: short stacking energy: -99.761 Base-Backbone interact. energy: 0.218 local terms energy: -108.211789 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -21.854 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: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -329.015236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.015236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.144985 (E_RNA) where: Base-Base interactions energy: -218.649 where: short stacking energy: -110.485 Base-Backbone interact. energy: -0.207 local terms energy: -110.289847 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -24.226 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: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -308.026729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.026729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.041461 (E_RNA) where: Base-Base interactions energy: -209.646 where: short stacking energy: -104.526 Base-Backbone interact. energy: -1.058 local terms energy: -97.337930 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -25.526 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: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -269.219604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.219604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.317977 (E_RNA) where: Base-Base interactions energy: -179.629 where: short stacking energy: -84.873 Base-Backbone interact. energy: -0.536 local terms energy: -89.152772 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -17.250 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: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -222.674168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.674168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.752476 (E_RNA) where: Base-Base interactions energy: -126.917 where: short stacking energy: -74.816 Base-Backbone interact. energy: -1.149 local terms energy: -94.686698 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -12.014 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: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -200.920955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.920955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.067789 (E_RNA) where: Base-Base interactions energy: -116.897 where: short stacking energy: -64.281 Base-Backbone interact. energy: -1.188 local terms energy: -82.982381 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -13.740 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: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -376.455418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.455418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.513333 (E_RNA) where: Base-Base interactions energy: -245.204 where: short stacking energy: -124.527 Base-Backbone interact. energy: -1.513 local terms energy: -129.796331 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -34.365 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: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -358.795156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.795156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.798564 (E_RNA) where: Base-Base interactions energy: -238.629 where: short stacking energy: -114.250 Base-Backbone interact. energy: -0.577 local terms energy: -119.593142 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -27.132 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: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -348.789659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.789659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.878002 (E_RNA) where: Base-Base interactions energy: -235.142 where: short stacking energy: -110.990 Base-Backbone interact. energy: -0.383 local terms energy: -113.352844 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -26.529 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: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -352.346451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.346451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.527308 (E_RNA) where: Base-Base interactions energy: -235.052 where: short stacking energy: -121.936 Base-Backbone interact. energy: -2.172 local terms energy: -115.303701 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -328.170547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.170547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.210647 (E_RNA) where: Base-Base interactions energy: -215.553 where: short stacking energy: -108.778 Base-Backbone interact. energy: -0.032 local terms energy: -112.625943 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -27.928 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -326.135499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.135499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.579918 (E_RNA) where: Base-Base interactions energy: -220.386 where: short stacking energy: -108.234 Base-Backbone interact. energy: -0.571 local terms energy: -105.623426 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -27.623 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: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -284.090614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.090614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.423585 (E_RNA) where: Base-Base interactions energy: -181.925 where: short stacking energy: -80.158 Base-Backbone interact. energy: -0.447 local terms energy: -102.051764 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -23.810 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: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -287.067538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.067538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.500910 (E_RNA) where: Base-Base interactions energy: -189.013 where: short stacking energy: -85.197 Base-Backbone interact. energy: -0.057 local terms energy: -98.430975 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -23.480 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: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -217.765731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.765731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.771946 (E_RNA) where: Base-Base interactions energy: -128.191 where: short stacking energy: -63.970 Base-Backbone interact. energy: -0.104 local terms energy: -89.476752 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -11.014 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: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -213.041924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.041924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.223472 (E_RNA) where: Base-Base interactions energy: -133.487 where: short stacking energy: -65.104 Base-Backbone interact. energy: -0.386 local terms energy: -79.351050 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -2.097 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: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -367.314694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.314694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.325933 (E_RNA) where: Base-Base interactions energy: -243.597 where: short stacking energy: -117.637 Base-Backbone interact. energy: -0.263 local terms energy: -123.465962 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -30.388 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: 452 Temperature: 0.950000 Total energy: -363.977070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.977070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.074091 (E_RNA) where: Base-Base interactions energy: -244.363 where: short stacking energy: -124.153 Base-Backbone interact. energy: -0.698 local terms energy: -119.013242 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -33.054 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: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -340.941149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.941149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.941149 (E_RNA) where: Base-Base interactions energy: -222.510 where: short stacking energy: -104.443 Base-Backbone interact. energy: -0.185 local terms energy: -118.246487 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -27.893 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: 452 Temperature: 1.050000 Total energy: -339.777144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.777144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.848824 (E_RNA) where: Base-Base interactions energy: -220.984 where: short stacking energy: -107.461 Base-Backbone interact. energy: -0.180 local terms energy: -118.684723 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -27.120 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: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -337.216787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.216787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.360402 (E_RNA) where: Base-Base interactions energy: -221.352 where: short stacking energy: -111.234 Base-Backbone interact. energy: -2.534 local terms energy: -113.474616 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -322.106544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.106544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.151030 (E_RNA) where: Base-Base interactions energy: -209.522 where: short stacking energy: -102.351 Base-Backbone interact. energy: -0.707 local terms energy: -111.922153 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -24.264 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: 452 Temperature: 1.200000 Total energy: -307.540167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.540167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.925205 (E_RNA) where: Base-Base interactions energy: -204.133 where: short stacking energy: -94.568 Base-Backbone interact. energy: 0.831 local terms energy: -104.622403 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -22.932 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: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -279.757284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.757284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.871047 (E_RNA) where: Base-Base interactions energy: -190.495 where: short stacking energy: -93.265 Base-Backbone interact. energy: -1.326 local terms energy: -88.050240 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -18.529 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: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -227.618324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.618324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.960632 (E_RNA) where: Base-Base interactions energy: -128.516 where: short stacking energy: -72.882 Base-Backbone interact. energy: 0.267 local terms energy: -99.711083 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -20.559 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: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -190.396170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.396170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.442742 (E_RNA) where: Base-Base interactions energy: -115.360 where: short stacking energy: -54.400 Base-Backbone interact. energy: -1.468 local terms energy: -73.615099 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -12.804 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -6.223 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: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -372.042305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.042305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.412166 (E_RNA) where: Base-Base interactions energy: -248.829 where: short stacking energy: -113.748 Base-Backbone interact. energy: -0.778 local terms energy: -122.805691 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -27.674 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: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -345.944292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.944292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.009784 (E_RNA) where: Base-Base interactions energy: -233.453 where: short stacking energy: -124.197 Base-Backbone interact. energy: -0.163 local terms energy: -112.393617 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -28.828 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: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -352.032697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.032697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.032697 (E_RNA) where: Base-Base interactions energy: -229.125 where: short stacking energy: -106.188 Base-Backbone interact. energy: -0.736 local terms energy: -122.171428 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -28.558 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: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -330.922180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.922180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.446283 (E_RNA) where: Base-Base interactions energy: -220.316 where: short stacking energy: -111.616 Base-Backbone interact. energy: -1.203 local terms energy: -109.927865 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -30.079 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -326.082839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.082839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.125041 (E_RNA) where: Base-Base interactions energy: -217.147 where: short stacking energy: -106.324 Base-Backbone interact. energy: -0.968 local terms energy: -108.009339 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -28.892 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: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -321.337024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.337024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.561823 (E_RNA) where: Base-Base interactions energy: -207.068 where: short stacking energy: -103.482 Base-Backbone interact. energy: -0.244 local terms energy: -114.249821 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -303.555078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.555078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.730953 (E_RNA) where: Base-Base interactions energy: -202.217 where: short stacking energy: -101.088 Base-Backbone interact. energy: -0.322 local terms energy: -101.192026 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -23.044 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: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -304.548697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.548697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.685034 (E_RNA) where: Base-Base interactions energy: -208.172 where: short stacking energy: -87.079 Base-Backbone interact. energy: -1.081 local terms energy: -95.431681 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -28.573 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: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -213.926337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.926337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.029997 (E_RNA) where: Base-Base interactions energy: -118.299 where: short stacking energy: -60.714 Base-Backbone interact. energy: 0.440 local terms energy: -96.171047 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -7.517 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -199.105199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.105199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.840535 (E_RNA) where: Base-Base interactions energy: -103.305 where: short stacking energy: -64.934 Base-Backbone interact. energy: -0.586 local terms energy: -95.948948 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -12.520 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: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -374.719979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.719979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.777744 (E_RNA) where: Base-Base interactions energy: -244.704 where: short stacking energy: -121.844 Base-Backbone interact. energy: -1.098 local terms energy: -128.976385 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -31.078 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: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -359.664149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.664149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.689805 (E_RNA) where: Base-Base interactions energy: -231.955 where: short stacking energy: -125.080 Base-Backbone interact. energy: -0.011 local terms energy: -127.723457 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -33.682 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: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -352.099764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.099764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.185702 (E_RNA) where: Base-Base interactions energy: -233.922 where: short stacking energy: -113.271 Base-Backbone interact. energy: -2.390 local terms energy: -115.873755 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -34.096 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: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -337.491898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.491898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.540924 (E_RNA) where: Base-Base interactions energy: -215.175 where: short stacking energy: -105.705 Base-Backbone interact. energy: -1.357 local terms energy: -121.009341 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -27.097 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: 454 Temperature: 1.100000 Total energy: -316.411742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.411742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.681597 (E_RNA) where: Base-Base interactions energy: -209.159 where: short stacking energy: -93.890 Base-Backbone interact. energy: -1.116 local terms energy: -106.407326 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -21.137 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: 454 Temperature: 1.150000 Total energy: -334.824260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.824260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.926293 (E_RNA) where: Base-Base interactions energy: -222.332 where: short stacking energy: -104.503 Base-Backbone interact. energy: -0.362 local terms energy: -112.232138 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -25.819 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: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -316.945647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.945647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.945647 (E_RNA) where: Base-Base interactions energy: -212.201 where: short stacking energy: -97.470 Base-Backbone interact. energy: -0.897 local terms energy: -103.848317 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -26.021 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: 454 Temperature: 1.250000 Total energy: -322.728369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.728369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.736997 (E_RNA) where: Base-Base interactions energy: -219.705 where: short stacking energy: -106.774 Base-Backbone interact. energy: 0.606 local terms energy: -103.638022 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -23.125 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: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -202.178430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.178430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.293829 (E_RNA) where: Base-Base interactions energy: -123.721 where: short stacking energy: -56.639 Base-Backbone interact. energy: -1.071 local terms energy: -77.501497 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -11.036 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -14.539 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: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -223.679257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.679257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.761639 (E_RNA) where: Base-Base interactions energy: -134.024 where: short stacking energy: -83.418 Base-Backbone interact. energy: 0.045 local terms energy: -89.782690 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -20.456 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: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -372.363182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.363182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.518875 (E_RNA) where: Base-Base interactions energy: -250.485 where: short stacking energy: -113.193 Base-Backbone interact. energy: -0.447 local terms energy: -121.586097 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -24.481 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -352.332129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.332129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.414428 (E_RNA) where: Base-Base interactions energy: -237.859 where: short stacking energy: -112.164 Base-Backbone interact. energy: -1.363 local terms energy: -113.192686 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -25.581 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: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -344.589411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.589411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.684708 (E_RNA) where: Base-Base interactions energy: -224.561 where: short stacking energy: -101.426 Base-Backbone interact. energy: -1.578 local terms energy: -118.545313 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -30.854 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: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -343.779618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.779618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.995449 (E_RNA) where: Base-Base interactions energy: -238.671 where: short stacking energy: -112.474 Base-Backbone interact. energy: -0.727 local terms energy: -104.597616 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -25.271 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: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -331.469758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.469758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.531260 (E_RNA) where: Base-Base interactions energy: -212.563 where: short stacking energy: -102.340 Base-Backbone interact. energy: -1.051 local terms energy: -117.917284 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -26.553 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: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -319.006353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.006353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.055842 (E_RNA) where: Base-Base interactions energy: -203.961 where: short stacking energy: -92.148 Base-Backbone interact. energy: -0.506 local terms energy: -114.589391 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -27.688 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: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -317.253763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.253763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.373817 (E_RNA) where: Base-Base interactions energy: -214.889 where: short stacking energy: -97.405 Base-Backbone interact. energy: 0.207 local terms energy: -102.691339 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -24.858 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: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -307.976663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.976663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.030108 (E_RNA) where: Base-Base interactions energy: -204.716 where: short stacking energy: -95.660 Base-Backbone interact. energy: -0.075 local terms energy: -103.239131 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -22.254 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: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -217.013497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.013497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.433872 (E_RNA) where: Base-Base interactions energy: -127.476 where: short stacking energy: -79.861 Base-Backbone interact. energy: 0.472 local terms energy: -90.429636 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -15.954 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: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -202.193068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.193068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.269823 (E_RNA) where: Base-Base interactions energy: -121.198 where: short stacking energy: -66.978 Base-Backbone interact. energy: -0.491 local terms energy: -80.580005 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -4.319 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: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -386.992212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.992212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.317559 (E_RNA) where: Base-Base interactions energy: -254.032 where: short stacking energy: -132.565 Base-Backbone interact. energy: 0.981 local terms energy: -134.266335 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -32.265 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: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -356.491209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.491209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.528304 (E_RNA) where: Base-Base interactions energy: -239.031 where: short stacking energy: -117.916 Base-Backbone interact. energy: 0.647 local terms energy: -118.143815 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -347.136771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.136771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.389523 (E_RNA) where: Base-Base interactions energy: -221.750 where: short stacking energy: -114.952 Base-Backbone interact. energy: -0.722 local terms energy: -124.917227 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -350.477206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.477206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.686477 (E_RNA) where: Base-Base interactions energy: -225.059 where: short stacking energy: -113.999 Base-Backbone interact. energy: -0.766 local terms energy: -124.861078 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -31.304 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -311.506267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.506267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.630031 (E_RNA) where: Base-Base interactions energy: -203.103 where: short stacking energy: -99.626 Base-Backbone interact. energy: -0.324 local terms energy: -108.203277 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -26.295 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: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -319.320847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.320847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.457837 (E_RNA) where: Base-Base interactions energy: -216.685 where: short stacking energy: -90.560 Base-Backbone interact. energy: -1.320 local terms energy: -101.452935 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -309.164811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.164811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.374273 (E_RNA) where: Base-Base interactions energy: -202.584 where: short stacking energy: -103.153 Base-Backbone interact. energy: -0.227 local terms energy: -106.562959 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -25.446 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: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -302.361142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.361142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.442608 (E_RNA) where: Base-Base interactions energy: -192.854 where: short stacking energy: -84.663 Base-Backbone interact. energy: -1.860 local terms energy: -107.728488 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -25.549 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: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -212.016804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.016804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.016804 (E_RNA) where: Base-Base interactions energy: -122.437 where: short stacking energy: -67.901 Base-Backbone interact. energy: 0.248 local terms energy: -89.827983 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -12.011 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: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -195.229190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.229190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.396852 (E_RNA) where: Base-Base interactions energy: -118.239 where: short stacking energy: -65.055 Base-Backbone interact. energy: -0.154 local terms energy: -77.004459 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -13.155 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: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -372.283828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.283828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.318994 (E_RNA) where: Base-Base interactions energy: -246.431 where: short stacking energy: -126.324 Base-Backbone interact. energy: -0.627 local terms energy: -125.261832 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -30.315 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: 457 Temperature: 0.950000 Total energy: -360.742325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.742325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.804488 (E_RNA) where: Base-Base interactions energy: -247.769 where: short stacking energy: -110.974 Base-Backbone interact. energy: 1.930 local terms energy: -114.965449 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -26.130 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: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -338.761606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.761606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.849970 (E_RNA) where: Base-Base interactions energy: -214.186 where: short stacking energy: -105.154 Base-Backbone interact. energy: -0.657 local terms energy: -124.007123 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -28.249 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: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -311.675834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.675834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.689529 (E_RNA) where: Base-Base interactions energy: -199.447 where: short stacking energy: -89.475 Base-Backbone interact. energy: -0.811 local terms energy: -111.431262 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -27.248 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: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -332.456107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.456107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.457142 (E_RNA) where: Base-Base interactions energy: -220.245 where: short stacking energy: -106.134 Base-Backbone interact. energy: -0.241 local terms energy: -111.970932 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -27.872 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: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -323.823360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.823360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.029598 (E_RNA) where: Base-Base interactions energy: -206.994 where: short stacking energy: -94.302 Base-Backbone interact. energy: -2.203 local terms energy: -114.832823 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -320.370949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.370949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.428380 (E_RNA) where: Base-Base interactions energy: -203.875 where: short stacking energy: -95.646 Base-Backbone interact. energy: 1.464 local terms energy: -118.017855 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -303.970901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.970901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.045653 (E_RNA) where: Base-Base interactions energy: -195.457 where: short stacking energy: -95.127 Base-Backbone interact. energy: -3.091 local terms energy: -105.497506 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -26.325 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: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -217.870968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.870968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.977221 (E_RNA) where: Base-Base interactions energy: -130.978 where: short stacking energy: -81.782 Base-Backbone interact. energy: -0.108 local terms energy: -86.890755 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -19.625 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: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -199.200186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.200186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.278944 (E_RNA) where: Base-Base interactions energy: -112.294 where: short stacking energy: -49.361 Base-Backbone interact. energy: 1.669 local terms energy: -88.653282 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -8.162 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: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -373.633438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.633438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.641775 (E_RNA) where: Base-Base interactions energy: -245.305 where: short stacking energy: -120.645 Base-Backbone interact. energy: -0.259 local terms energy: -128.078099 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -31.566 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: 458 Temperature: 0.950000 Total energy: -362.941454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.941454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.974982 (E_RNA) where: Base-Base interactions energy: -244.738 where: short stacking energy: -118.898 Base-Backbone interact. energy: -2.248 local terms energy: -115.988527 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -28.562 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: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -354.124725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.124725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.124725 (E_RNA) where: Base-Base interactions energy: -229.344 where: short stacking energy: -115.661 Base-Backbone interact. energy: -0.247 local terms energy: -124.534304 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -30.130 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: 458 Temperature: 1.050000 Total energy: -318.786155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.786155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.960463 (E_RNA) where: Base-Base interactions energy: -201.097 where: short stacking energy: -102.991 Base-Backbone interact. energy: -0.335 local terms energy: -117.528292 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -29.163 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -337.189408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.189408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.529729 (E_RNA) where: Base-Base interactions energy: -218.941 where: short stacking energy: -112.545 Base-Backbone interact. energy: 0.461 local terms energy: -119.049192 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -25.483 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -322.745943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.745943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.814304 (E_RNA) where: Base-Base interactions energy: -220.569 where: short stacking energy: -99.297 Base-Backbone interact. energy: -0.757 local terms energy: -101.488522 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -20.879 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: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -317.192385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.192385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.546437 (E_RNA) where: Base-Base interactions energy: -216.222 where: short stacking energy: -92.209 Base-Backbone interact. energy: -0.746 local terms energy: -100.578309 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -21.035 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: 458 Temperature: 1.250000 Total energy: -301.211263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.211263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.567958 (E_RNA) where: Base-Base interactions energy: -203.504 where: short stacking energy: -95.036 Base-Backbone interact. energy: -1.193 local terms energy: -96.870510 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -20.118 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: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -223.935350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.935350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.032634 (E_RNA) where: Base-Base interactions energy: -124.666 where: short stacking energy: -76.672 Base-Backbone interact. energy: -0.110 local terms energy: -99.256668 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -19.783 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: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -199.092829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.092829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.235992 (E_RNA) where: Base-Base interactions energy: -126.996 where: short stacking energy: -64.829 Base-Backbone interact. energy: -0.920 local terms energy: -71.320347 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -10.553 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -11.010 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: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -366.851150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.851150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.928104 (E_RNA) where: Base-Base interactions energy: -242.169 where: short stacking energy: -117.469 Base-Backbone interact. energy: -1.828 local terms energy: -122.930191 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -33.525 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: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -362.761913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.761913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.870478 (E_RNA) where: Base-Base interactions energy: -240.936 where: short stacking energy: -128.954 Base-Backbone interact. energy: -0.060 local terms energy: -121.874537 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -352.772129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.772129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.856533 (E_RNA) where: Base-Base interactions energy: -234.009 where: short stacking energy: -116.778 Base-Backbone interact. energy: -0.245 local terms energy: -118.602327 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -30.743 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: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -344.871687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.871687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.995744 (E_RNA) where: Base-Base interactions energy: -229.046 where: short stacking energy: -120.323 Base-Backbone interact. energy: -1.830 local terms energy: -114.120652 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -26.858 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -317.858695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.858695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.921577 (E_RNA) where: Base-Base interactions energy: -206.039 where: short stacking energy: -87.509 Base-Backbone interact. energy: -1.571 local terms energy: -110.311563 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -25.794 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: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -328.584157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.584157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.664292 (E_RNA) where: Base-Base interactions energy: -217.754 where: short stacking energy: -104.712 Base-Backbone interact. energy: 3.268 local terms energy: -114.178456 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -27.233 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: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -321.850342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.850342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.088994 (E_RNA) where: Base-Base interactions energy: -216.116 where: short stacking energy: -97.154 Base-Backbone interact. energy: -0.597 local terms energy: -105.375772 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -22.024 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: 459 Temperature: 1.250000 Total energy: -298.218231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.218231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.363690 (E_RNA) where: Base-Base interactions energy: -204.137 where: short stacking energy: -90.474 Base-Backbone interact. energy: -1.094 local terms energy: -93.132518 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -17.114 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: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -213.199683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.199683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.218519 (E_RNA) where: Base-Base interactions energy: -124.730 where: short stacking energy: -70.699 Base-Backbone interact. energy: -0.839 local terms energy: -87.649751 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -10.109 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: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -224.004409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.004409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.029182 (E_RNA) where: Base-Base interactions energy: -135.452 where: short stacking energy: -69.388 Base-Backbone interact. energy: -0.081 local terms energy: -88.496680 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -23.078 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: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -377.338081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.338081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.413069 (E_RNA) where: Base-Base interactions energy: -245.525 where: short stacking energy: -114.277 Base-Backbone interact. energy: -1.436 local terms energy: -130.452299 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -31.161 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -351.862731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.862731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.862731 (E_RNA) where: Base-Base interactions energy: -240.598 where: short stacking energy: -113.665 Base-Backbone interact. energy: -1.608 local terms energy: -109.657394 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -348.704036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.704036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.778659 (E_RNA) where: Base-Base interactions energy: -228.829 where: short stacking energy: -109.333 Base-Backbone interact. energy: -0.607 local terms energy: -119.343148 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -27.834 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -348.392223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.392223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.542835 (E_RNA) where: Base-Base interactions energy: -237.682 where: short stacking energy: -111.422 Base-Backbone interact. energy: 0.471 local terms energy: -111.331793 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -28.398 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: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -321.290681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.290681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.310404 (E_RNA) where: Base-Base interactions energy: -212.458 where: short stacking energy: -101.965 Base-Backbone interact. energy: -0.320 local terms energy: -108.532779 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -22.089 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: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -333.904845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.904845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.047260 (E_RNA) where: Base-Base interactions energy: -223.809 where: short stacking energy: -112.102 Base-Backbone interact. energy: -1.070 local terms energy: -109.168398 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -24.912 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: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -322.644445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.644445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.859349 (E_RNA) where: Base-Base interactions energy: -212.060 where: short stacking energy: -104.678 Base-Backbone interact. energy: -1.086 local terms energy: -109.713887 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -29.423 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: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -304.646527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.646527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.818445 (E_RNA) where: Base-Base interactions energy: -202.445 where: short stacking energy: -96.914 Base-Backbone interact. energy: 0.911 local terms energy: -103.284384 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -23.660 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: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -227.045113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.045113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.052066 (E_RNA) where: Base-Base interactions energy: -130.586 where: short stacking energy: -68.011 Base-Backbone interact. energy: -0.216 local terms energy: -96.249449 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -20.551 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: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -209.961224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.961224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.106103 (E_RNA) where: Base-Base interactions energy: -122.921 where: short stacking energy: -67.217 Base-Backbone interact. energy: -1.381 local terms energy: -85.803902 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -9.307 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: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -364.434601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.434601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.501972 (E_RNA) where: Base-Base interactions energy: -234.790 where: short stacking energy: -108.062 Base-Backbone interact. energy: -2.077 local terms energy: -127.635304 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -352.194120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.194120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.256946 (E_RNA) where: Base-Base interactions energy: -231.133 where: short stacking energy: -112.147 Base-Backbone interact. energy: -0.412 local terms energy: -120.712414 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -26.212 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: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -355.074016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.074016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.161404 (E_RNA) where: Base-Base interactions energy: -232.674 where: short stacking energy: -119.408 Base-Backbone interact. energy: -1.950 local terms energy: -120.537934 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -31.655 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: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -357.938488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.938488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.981452 (E_RNA) where: Base-Base interactions energy: -231.103 where: short stacking energy: -116.827 Base-Backbone interact. energy: -1.027 local terms energy: -125.850694 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -33.327 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: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -320.669729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.669729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.714327 (E_RNA) where: Base-Base interactions energy: -211.422 where: short stacking energy: -96.786 Base-Backbone interact. energy: -0.318 local terms energy: -108.974969 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -25.366 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: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -330.919229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.919229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.935736 (E_RNA) where: Base-Base interactions energy: -221.229 where: short stacking energy: -107.481 Base-Backbone interact. energy: -1.511 local terms energy: -108.196147 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -27.261 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -315.320164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.320164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.359361 (E_RNA) where: Base-Base interactions energy: -214.597 where: short stacking energy: -101.292 Base-Backbone interact. energy: 0.624 local terms energy: -101.386213 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -26.430 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: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -295.842709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.842709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.126693 (E_RNA) where: Base-Base interactions energy: -203.383 where: short stacking energy: -91.354 Base-Backbone interact. energy: -1.679 local terms energy: -91.065044 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -18.378 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -225.105598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.105598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.763536 (E_RNA) where: Base-Base interactions energy: -134.719 where: short stacking energy: -67.749 Base-Backbone interact. energy: 1.638 local terms energy: -92.681982 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -6.885 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: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -198.509093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.509093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.625820 (E_RNA) where: Base-Base interactions energy: -111.475 where: short stacking energy: -53.010 Base-Backbone interact. energy: 1.389 local terms energy: -88.540258 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -6.441 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: 462 Temperature: 0.900000 Total energy: -373.192406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.192406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.197843 (E_RNA) where: Base-Base interactions energy: -241.285 where: short stacking energy: -116.922 Base-Backbone interact. energy: -2.179 local terms energy: -129.734098 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -32.654 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: 462 Temperature: 0.950000 Total energy: -356.186476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.186476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.189362 (E_RNA) where: Base-Base interactions energy: -233.825 where: short stacking energy: -110.998 Base-Backbone interact. energy: -1.872 local terms energy: -120.491979 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -26.122 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: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -341.479669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.479669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.543195 (E_RNA) where: Base-Base interactions energy: -232.101 where: short stacking energy: -110.957 Base-Backbone interact. energy: -0.549 local terms energy: -108.893566 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -25.700 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: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -334.791873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.791873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.884388 (E_RNA) where: Base-Base interactions energy: -219.181 where: short stacking energy: -110.774 Base-Backbone interact. energy: -0.625 local terms energy: -115.078583 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -24.124 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: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -326.157536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.157536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.157536 (E_RNA) where: Base-Base interactions energy: -210.398 where: short stacking energy: -103.751 Base-Backbone interact. energy: -0.958 local terms energy: -114.800807 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -30.457 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: 462 Temperature: 1.150000 Total energy: -324.346020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.346020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.406945 (E_RNA) where: Base-Base interactions energy: -218.758 where: short stacking energy: -105.726 Base-Backbone interact. energy: -0.996 local terms energy: -104.653090 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -25.609 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: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -304.240216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.240216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.278392 (E_RNA) where: Base-Base interactions energy: -202.227 where: short stacking energy: -97.666 Base-Backbone interact. energy: -0.580 local terms energy: -101.471604 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -19.525 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: 462 Temperature: 1.250000 Total energy: -287.223545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.223545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.262397 (E_RNA) where: Base-Base interactions energy: -200.846 where: short stacking energy: -80.289 Base-Backbone interact. energy: 0.428 local terms energy: -86.844426 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -15.239 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: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -214.397449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.397449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.711148 (E_RNA) where: Base-Base interactions energy: -125.360 where: short stacking energy: -74.094 Base-Backbone interact. energy: -0.035 local terms energy: -89.315746 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -13.841 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -192.799403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.799403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.075667 (E_RNA) where: Base-Base interactions energy: -111.391 where: short stacking energy: -63.773 Base-Backbone interact. energy: -0.520 local terms energy: -81.164158 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -13.331 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: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -380.940641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.940641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.966993 (E_RNA) where: Base-Base interactions energy: -257.538 where: short stacking energy: -124.177 Base-Backbone interact. energy: -0.153 local terms energy: -123.275721 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -31.136 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: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -362.871066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.871066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.871066 (E_RNA) where: Base-Base interactions energy: -240.051 where: short stacking energy: -119.594 Base-Backbone interact. energy: -0.307 local terms energy: -122.512847 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -30.703 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: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -350.423806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.423806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.458519 (E_RNA) where: Base-Base interactions energy: -233.140 where: short stacking energy: -114.825 Base-Backbone interact. energy: -0.624 local terms energy: -116.694694 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -27.936 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: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -342.159019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.159019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.189302 (E_RNA) where: Base-Base interactions energy: -224.325 where: short stacking energy: -107.570 Base-Backbone interact. energy: -0.197 local terms energy: -117.667491 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -30.080 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: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -333.273677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.273677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.359261 (E_RNA) where: Base-Base interactions energy: -218.869 where: short stacking energy: -102.914 Base-Backbone interact. energy: -0.315 local terms energy: -114.174673 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -25.126 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: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -322.403540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.403540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.403540 (E_RNA) where: Base-Base interactions energy: -208.956 where: short stacking energy: -100.949 Base-Backbone interact. energy: 2.390 local terms energy: -115.837068 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -28.232 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: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -319.765066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.765066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.818182 (E_RNA) where: Base-Base interactions energy: -217.329 where: short stacking energy: -103.099 Base-Backbone interact. energy: -1.113 local terms energy: -101.376718 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -23.196 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: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -294.505100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.505100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.602565 (E_RNA) where: Base-Base interactions energy: -197.188 where: short stacking energy: -85.363 Base-Backbone interact. energy: -1.066 local terms energy: -96.348556 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -17.117 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: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -225.831369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.831369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.107323 (E_RNA) where: Base-Base interactions energy: -135.783 where: short stacking energy: -74.736 Base-Backbone interact. energy: -0.510 local terms energy: -89.814234 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -15.653 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -180.472665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.472665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.604763 (E_RNA) where: Base-Base interactions energy: -111.636 where: short stacking energy: -52.642 Base-Backbone interact. energy: -0.785 local terms energy: -68.183619 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -2.317 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: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -367.501840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.501840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.553527 (E_RNA) where: Base-Base interactions energy: -246.156 where: short stacking energy: -120.902 Base-Backbone interact. energy: -0.010 local terms energy: -121.386954 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -29.046 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: 464 Temperature: 0.950000 Total energy: -367.737840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.737840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.793903 (E_RNA) where: Base-Base interactions energy: -247.677 where: short stacking energy: -112.135 Base-Backbone interact. energy: -2.613 local terms energy: -117.503887 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -352.785738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.785738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.824618 (E_RNA) where: Base-Base interactions energy: -230.812 where: short stacking energy: -115.646 Base-Backbone interact. energy: -0.422 local terms energy: -121.590431 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -30.080 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: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -339.445623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.445623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.548399 (E_RNA) where: Base-Base interactions energy: -216.016 where: short stacking energy: -105.107 Base-Backbone interact. energy: 0.486 local terms energy: -124.018334 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -29.400 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -319.230770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.230770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.278594 (E_RNA) where: Base-Base interactions energy: -203.436 where: short stacking energy: -98.768 Base-Backbone interact. energy: -0.573 local terms energy: -115.269407 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -21.616 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -320.936920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.936920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.098126 (E_RNA) where: Base-Base interactions energy: -218.989 where: short stacking energy: -110.078 Base-Backbone interact. energy: -0.511 local terms energy: -101.597906 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -26.720 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: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -332.378236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.378236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.548718 (E_RNA) where: Base-Base interactions energy: -210.589 where: short stacking energy: -103.451 Base-Backbone interact. energy: -1.267 local terms energy: -120.692366 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -27.066 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: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -301.769778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.769778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.857740 (E_RNA) where: Base-Base interactions energy: -204.359 where: short stacking energy: -91.207 Base-Backbone interact. energy: -1.047 local terms energy: -96.451029 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -21.413 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: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -228.733427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.733427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.733427 (E_RNA) where: Base-Base interactions energy: -134.565 where: short stacking energy: -71.571 Base-Backbone interact. energy: 0.562 local terms energy: -94.730326 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -14.640 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: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -207.088462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.088462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.515625 (E_RNA) where: Base-Base interactions energy: -115.935 where: short stacking energy: -64.998 Base-Backbone interact. energy: -0.514 local terms energy: -91.067080 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -15.452 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -364.688527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.688527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.748926 (E_RNA) where: Base-Base interactions energy: -235.782 where: short stacking energy: -118.288 Base-Backbone interact. energy: -0.842 local terms energy: -128.125218 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -31.300 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: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -360.255834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.255834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.303127 (E_RNA) where: Base-Base interactions energy: -232.997 where: short stacking energy: -111.565 Base-Backbone interact. energy: -2.269 local terms energy: -125.036592 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -359.928046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.928046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.987725 (E_RNA) where: Base-Base interactions energy: -240.276 where: short stacking energy: -124.133 Base-Backbone interact. energy: -0.231 local terms energy: -119.480567 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -324.877555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.877555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.979961 (E_RNA) where: Base-Base interactions energy: -214.180 where: short stacking energy: -97.891 Base-Backbone interact. energy: -1.024 local terms energy: -109.776641 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -23.035 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: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -317.542571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.542571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.613293 (E_RNA) where: Base-Base interactions energy: -213.025 where: short stacking energy: -112.471 Base-Backbone interact. energy: -1.292 local terms energy: -103.296771 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -28.128 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: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -317.109443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.109443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.359984 (E_RNA) where: Base-Base interactions energy: -200.566 where: short stacking energy: -92.709 Base-Backbone interact. energy: -0.576 local terms energy: -116.218498 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -28.084 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: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -318.437677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.437677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.588893 (E_RNA) where: Base-Base interactions energy: -207.442 where: short stacking energy: -101.847 Base-Backbone interact. energy: -0.436 local terms energy: -110.710709 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -25.384 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -289.388621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.388621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.449698 (E_RNA) where: Base-Base interactions energy: -198.473 where: short stacking energy: -100.669 Base-Backbone interact. energy: -0.578 local terms energy: -90.398526 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -11.730 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -23.820 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: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -225.743593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.743593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.757090 (E_RNA) where: Base-Base interactions energy: -132.518 where: short stacking energy: -79.878 Base-Backbone interact. energy: -0.098 local terms energy: -93.140718 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -18.127 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: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -204.786865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.786865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.858353 (E_RNA) where: Base-Base interactions energy: -119.372 where: short stacking energy: -62.741 Base-Backbone interact. energy: -1.867 local terms energy: -83.618778 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -7.988 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: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -359.345480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.345480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.367250 (E_RNA) where: Base-Base interactions energy: -232.864 where: short stacking energy: -107.292 Base-Backbone interact. energy: -1.540 local terms energy: -124.962690 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -27.186 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -365.073109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.073109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.088107 (E_RNA) where: Base-Base interactions energy: -236.651 where: short stacking energy: -113.712 Base-Backbone interact. energy: -1.457 local terms energy: -126.980244 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -32.012 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: 466 Temperature: 1.000000 Total energy: -340.805581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.805581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.805581 (E_RNA) where: Base-Base interactions energy: -224.800 where: short stacking energy: -106.805 Base-Backbone interact. energy: 1.569 local terms energy: -117.574503 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -32.231 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: 466 Temperature: 1.050000 Total energy: -345.064641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.064641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.205046 (E_RNA) where: Base-Base interactions energy: -225.408 where: short stacking energy: -109.053 Base-Backbone interact. energy: -3.023 local terms energy: -116.773766 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -334.156123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.156123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.230718 (E_RNA) where: Base-Base interactions energy: -223.324 where: short stacking energy: -99.812 Base-Backbone interact. energy: 1.530 local terms energy: -112.436746 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -24.869 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: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -313.030617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.030617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.189113 (E_RNA) where: Base-Base interactions energy: -214.725 where: short stacking energy: -103.869 Base-Backbone interact. energy: -0.270 local terms energy: -98.194047 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -26.940 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: 466 Temperature: 1.200000 Total energy: -318.339826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.339826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.339826 (E_RNA) where: Base-Base interactions energy: -208.866 where: short stacking energy: -86.353 Base-Backbone interact. energy: -0.484 local terms energy: -108.989175 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -18.582 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: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -305.387332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.387332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.459023 (E_RNA) where: Base-Base interactions energy: -204.720 where: short stacking energy: -101.746 Base-Backbone interact. energy: 1.981 local terms energy: -102.719750 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -26.205 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: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -208.542777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.542777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.816526 (E_RNA) where: Base-Base interactions energy: -116.161 where: short stacking energy: -66.177 Base-Backbone interact. energy: -0.153 local terms energy: -92.502257 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -11.944 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: 466 Temperature: 1.350000 Total energy: -205.960887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.960887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.982317 (E_RNA) where: Base-Base interactions energy: -121.491 where: short stacking energy: -64.956 Base-Backbone interact. energy: -0.257 local terms energy: -84.233452 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -9.205 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: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -370.513595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.513595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.663374 (E_RNA) where: Base-Base interactions energy: -234.638 where: short stacking energy: -123.508 Base-Backbone interact. energy: -1.979 local terms energy: -134.046618 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -35.041 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: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -358.356916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.356916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.446438 (E_RNA) where: Base-Base interactions energy: -242.811 where: short stacking energy: -108.678 Base-Backbone interact. energy: -0.214 local terms energy: -115.420801 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -30.154 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: 467 Temperature: 1.000000 Total energy: -359.542768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.542768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.565475 (E_RNA) where: Base-Base interactions energy: -239.402 where: short stacking energy: -98.999 Base-Backbone interact. energy: -1.698 local terms energy: -118.464812 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -350.553062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.553062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.553062 (E_RNA) where: Base-Base interactions energy: -241.927 where: short stacking energy: -111.774 Base-Backbone interact. energy: -0.036 local terms energy: -108.589833 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -28.556 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: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -325.939917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.939917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.001606 (E_RNA) where: Base-Base interactions energy: -221.636 where: short stacking energy: -108.019 Base-Backbone interact. energy: -0.370 local terms energy: -103.995992 where: bonds (distance) C4'-P energy: -10.466 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -24.779 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: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -336.200658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.200658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.230432 (E_RNA) where: Base-Base interactions energy: -213.319 where: short stacking energy: -104.264 Base-Backbone interact. energy: -0.463 local terms energy: -122.448990 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -31.892 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: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -299.319525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.319525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.487970 (E_RNA) where: Base-Base interactions energy: -195.082 where: short stacking energy: -102.582 Base-Backbone interact. energy: 0.771 local terms energy: -105.177081 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -27.102 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: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -308.525407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.525407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.525407 (E_RNA) where: Base-Base interactions energy: -203.760 where: short stacking energy: -91.380 Base-Backbone interact. energy: 0.362 local terms energy: -105.127274 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -24.473 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: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -218.261811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.261811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.326570 (E_RNA) where: Base-Base interactions energy: -129.249 where: short stacking energy: -59.783 Base-Backbone interact. energy: 1.376 local terms energy: -90.452780 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -16.965 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: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -200.517043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.517043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.654721 (E_RNA) where: Base-Base interactions energy: -119.170 where: short stacking energy: -65.056 Base-Backbone interact. energy: 0.819 local terms energy: -82.304204 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -7.842 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: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -369.560247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.560247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.586221 (E_RNA) where: Base-Base interactions energy: -249.896 where: short stacking energy: -131.399 Base-Backbone interact. energy: -0.963 local terms energy: -118.727256 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -35.383 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: 468 Temperature: 0.950000 Total energy: -357.118820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.118820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.153767 (E_RNA) where: Base-Base interactions energy: -245.939 where: short stacking energy: -116.668 Base-Backbone interact. energy: -0.168 local terms energy: -111.046599 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -28.176 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: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -362.307874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.307874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.422311 (E_RNA) where: Base-Base interactions energy: -247.557 where: short stacking energy: -118.610 Base-Backbone interact. energy: -0.652 local terms energy: -114.212439 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -336.007447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.007447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.018243 (E_RNA) where: Base-Base interactions energy: -222.532 where: short stacking energy: -92.914 Base-Backbone interact. energy: -2.963 local terms energy: -110.522610 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -25.167 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: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -334.444636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.444636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.489116 (E_RNA) where: Base-Base interactions energy: -230.479 where: short stacking energy: -103.608 Base-Backbone interact. energy: -0.194 local terms energy: -103.816490 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -27.517 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: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -313.595813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.595813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.801418 (E_RNA) where: Base-Base interactions energy: -211.916 where: short stacking energy: -95.291 Base-Backbone interact. energy: -1.843 local terms energy: -100.042829 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -23.874 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -314.740153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.740153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.905005 (E_RNA) where: Base-Base interactions energy: -209.273 where: short stacking energy: -95.976 Base-Backbone interact. energy: -1.766 local terms energy: -103.865946 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -21.276 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: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -263.523144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.523144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.796853 (E_RNA) where: Base-Base interactions energy: -168.263 where: short stacking energy: -84.780 Base-Backbone interact. energy: -1.084 local terms energy: -96.449838 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -229.834284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.834284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.918127 (E_RNA) where: Base-Base interactions energy: -122.843 where: short stacking energy: -67.879 Base-Backbone interact. energy: 0.798 local terms energy: -107.872879 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -18.633 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: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -191.131728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.131728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.243918 (E_RNA) where: Base-Base interactions energy: -104.858 where: short stacking energy: -52.066 Base-Backbone interact. energy: -0.054 local terms energy: -86.331347 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -11.287 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: 469 Temperature: 0.900000 Total energy: -362.192023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.192023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.319636 (E_RNA) where: Base-Base interactions energy: -232.956 where: short stacking energy: -114.643 Base-Backbone interact. energy: -1.146 local terms energy: -128.218299 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -31.816 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -347.204815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.204815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.312311 (E_RNA) where: Base-Base interactions energy: -232.318 where: short stacking energy: -113.661 Base-Backbone interact. energy: 2.090 local terms energy: -117.083788 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -349.064317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.064317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.187999 (E_RNA) where: Base-Base interactions energy: -222.423 where: short stacking energy: -116.196 Base-Backbone interact. energy: -0.253 local terms energy: -126.511702 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -334.836710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.836710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.877029 (E_RNA) where: Base-Base interactions energy: -227.042 where: short stacking energy: -105.499 Base-Backbone interact. energy: -1.051 local terms energy: -106.784829 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -4.888 tors. eta vs tors. theta energy: -27.433 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: 469 Temperature: 1.100000 Total energy: -335.352661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.352661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.411606 (E_RNA) where: Base-Base interactions energy: -229.702 where: short stacking energy: -108.841 Base-Backbone interact. energy: -0.526 local terms energy: -105.183387 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -26.778 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: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -322.454330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.454330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.458513 (E_RNA) where: Base-Base interactions energy: -218.517 where: short stacking energy: -103.096 Base-Backbone interact. energy: 0.083 local terms energy: -104.024353 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -27.818 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -324.476663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.476663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.665320 (E_RNA) where: Base-Base interactions energy: -210.328 where: short stacking energy: -99.332 Base-Backbone interact. energy: -0.899 local terms energy: -113.438165 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -24.722 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: 469 Temperature: 1.250000 Total energy: -231.412892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.412892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.412892 (E_RNA) where: Base-Base interactions energy: -141.614 where: short stacking energy: -79.092 Base-Backbone interact. energy: -0.239 local terms energy: -89.560085 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -19.217 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: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -270.276115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.276115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.308497 (E_RNA) where: Base-Base interactions energy: -180.015 where: short stacking energy: -80.927 Base-Backbone interact. energy: -1.332 local terms energy: -88.960961 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -19.188 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: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -214.549133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.549133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.731086 (E_RNA) where: Base-Base interactions energy: -128.570 where: short stacking energy: -71.053 Base-Backbone interact. energy: -0.583 local terms energy: -85.577933 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -14.032 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: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -358.315913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.315913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.326226 (E_RNA) where: Base-Base interactions energy: -228.363 where: short stacking energy: -113.798 Base-Backbone interact. energy: -0.508 local terms energy: -129.455020 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -31.251 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: 470 Temperature: 0.950000 Total energy: -340.152357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.152357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.152357 (E_RNA) where: Base-Base interactions energy: -231.530 where: short stacking energy: -106.525 Base-Backbone interact. energy: -0.132 local terms energy: -108.489888 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -24.645 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: 470 Temperature: 1.000000 Total energy: -352.614715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.614715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.614715 (E_RNA) where: Base-Base interactions energy: -244.027 where: short stacking energy: -117.594 Base-Backbone interact. energy: 0.272 local terms energy: -108.860440 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -28.164 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: 470 Temperature: 1.050000 Total energy: -340.326997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.326997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.418008 (E_RNA) where: Base-Base interactions energy: -223.317 where: short stacking energy: -100.035 Base-Backbone interact. energy: -2.247 local terms energy: -114.853939 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -25.991 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: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -336.874740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.874740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.966972 (E_RNA) where: Base-Base interactions energy: -222.281 where: short stacking energy: -106.102 Base-Backbone interact. energy: -0.252 local terms energy: -114.433239 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -24.955 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: 470 Temperature: 1.150000 Total energy: -305.712507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.712507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.756121 (E_RNA) where: Base-Base interactions energy: -210.011 where: short stacking energy: -92.046 Base-Backbone interact. energy: -0.826 local terms energy: -94.919247 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -23.842 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: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -310.952668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.952668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.994184 (E_RNA) where: Base-Base interactions energy: -211.784 where: short stacking energy: -97.151 Base-Backbone interact. energy: -0.955 local terms energy: -98.255464 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: -22.505 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: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -243.079548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.079548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.276784 (E_RNA) where: Base-Base interactions energy: -154.454 where: short stacking energy: -76.416 Base-Backbone interact. energy: -0.292 local terms energy: -88.530352 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -11.798 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -309.795494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.795494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.365057 (E_RNA) where: Base-Base interactions energy: -200.080 where: short stacking energy: -99.800 Base-Backbone interact. energy: -0.718 local terms energy: -109.566875 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -15.847 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: 470 Temperature: 1.350000 Total energy: -199.662322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.662322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.758974 (E_RNA) where: Base-Base interactions energy: -114.591 where: short stacking energy: -60.059 Base-Backbone interact. energy: -0.224 local terms energy: -84.944143 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -6.720 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -366.522215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.522215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.639022 (E_RNA) where: Base-Base interactions energy: -240.094 where: short stacking energy: -125.213 Base-Backbone interact. energy: 0.589 local terms energy: -127.134194 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -353.632666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.632666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.668465 (E_RNA) where: Base-Base interactions energy: -232.040 where: short stacking energy: -108.383 Base-Backbone interact. energy: -1.257 local terms energy: -120.371332 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -29.412 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: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -362.257299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.257299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.285957 (E_RNA) where: Base-Base interactions energy: -252.107 where: short stacking energy: -113.365 Base-Backbone interact. energy: -0.150 local terms energy: -110.028807 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -24.675 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: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -331.730062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.730062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.884908 (E_RNA) where: Base-Base interactions energy: -218.879 where: short stacking energy: -101.209 Base-Backbone interact. energy: -0.628 local terms energy: -112.377821 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -29.973 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: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -337.223330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.223330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.747495 (E_RNA) where: Base-Base interactions energy: -220.388 where: short stacking energy: -103.187 Base-Backbone interact. energy: -1.686 local terms energy: -115.673217 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -314.735001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.735001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.735425 (E_RNA) where: Base-Base interactions energy: -199.974 where: short stacking energy: -86.728 Base-Backbone interact. energy: -0.642 local terms energy: -114.119927 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -23.479 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: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -303.744855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.744855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.801685 (E_RNA) where: Base-Base interactions energy: -195.853 where: short stacking energy: -92.102 Base-Backbone interact. energy: -1.662 local terms energy: -106.287544 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -299.464397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.464397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.532877 (E_RNA) where: Base-Base interactions energy: -202.653 where: short stacking energy: -93.312 Base-Backbone interact. energy: -0.398 local terms energy: -96.480980 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -20.035 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: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -209.609260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.609260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.079797 (E_RNA) where: Base-Base interactions energy: -119.642 where: short stacking energy: -60.718 Base-Backbone interact. energy: -0.774 local terms energy: -89.663818 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -10.301 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -194.205529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.205529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.247352 (E_RNA) where: Base-Base interactions energy: -109.997 where: short stacking energy: -70.220 Base-Backbone interact. energy: -0.929 local terms energy: -83.321642 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -11.258 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: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -359.513092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.513092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.648023 (E_RNA) where: Base-Base interactions energy: -245.742 where: short stacking energy: -122.762 Base-Backbone interact. energy: -0.378 local terms energy: -113.528214 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -29.148 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -358.849587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.849587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.907032 (E_RNA) where: Base-Base interactions energy: -237.530 where: short stacking energy: -111.736 Base-Backbone interact. energy: -0.629 local terms energy: -120.748227 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -28.620 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: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -348.443914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.443914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.492991 (E_RNA) where: Base-Base interactions energy: -230.312 where: short stacking energy: -105.517 Base-Backbone interact. energy: 0.426 local terms energy: -118.607005 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -24.688 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: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -338.868698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.868698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.049366 (E_RNA) where: Base-Base interactions energy: -226.839 where: short stacking energy: -111.342 Base-Backbone interact. energy: -1.483 local terms energy: -110.727454 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -31.556 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -334.606495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.606495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.809881 (E_RNA) where: Base-Base interactions energy: -223.883 where: short stacking energy: -109.206 Base-Backbone interact. energy: -1.060 local terms energy: -109.866359 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -25.134 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: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -315.503337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.503337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.058482 (E_RNA) where: Base-Base interactions energy: -215.707 where: short stacking energy: -105.715 Base-Backbone interact. energy: -1.330 local terms energy: -99.021076 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -24.185 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -296.814324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.814324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.079280 (E_RNA) where: Base-Base interactions energy: -202.837 where: short stacking energy: -96.208 Base-Backbone interact. energy: -0.353 local terms energy: -93.889465 where: bonds (distance) C4'-P energy: -11.948 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -21.273 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: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -310.904456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.904456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.050366 (E_RNA) where: Base-Base interactions energy: -207.961 where: short stacking energy: -102.061 Base-Backbone interact. energy: -0.145 local terms energy: -102.944931 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -18.772 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -208.384705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.384705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.445940 (E_RNA) where: Base-Base interactions energy: -111.667 where: short stacking energy: -60.630 Base-Backbone interact. energy: -1.970 local terms energy: -94.809108 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -16.187 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: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -190.810718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.810718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.834291 (E_RNA) where: Base-Base interactions energy: -111.151 where: short stacking energy: -54.281 Base-Backbone interact. energy: 2.038 local terms energy: -81.721149 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -15.242 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: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -366.652209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.652209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.663867 (E_RNA) where: Base-Base interactions energy: -244.890 where: short stacking energy: -121.195 Base-Backbone interact. energy: -2.594 local terms energy: -119.179780 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -33.363 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: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -362.392254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.392254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.462381 (E_RNA) where: Base-Base interactions energy: -237.341 where: short stacking energy: -123.398 Base-Backbone interact. energy: 0.267 local terms energy: -125.387861 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -28.870 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: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -353.030232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.030232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.280286 (E_RNA) where: Base-Base interactions energy: -236.005 where: short stacking energy: -116.775 Base-Backbone interact. energy: -0.172 local terms energy: -117.103492 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -334.251364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.251364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.251995 (E_RNA) where: Base-Base interactions energy: -220.912 where: short stacking energy: -102.728 Base-Backbone interact. energy: 0.521 local terms energy: -113.860411 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -31.388 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: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -334.829685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.829685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.855598 (E_RNA) where: Base-Base interactions energy: -223.467 where: short stacking energy: -100.308 Base-Backbone interact. energy: 0.442 local terms energy: -111.831137 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -22.077 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: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -326.280921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.280921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.280921 (E_RNA) where: Base-Base interactions energy: -219.036 where: short stacking energy: -99.404 Base-Backbone interact. energy: 0.222 local terms energy: -107.467431 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -24.797 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: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -296.063776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.063776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.236077 (E_RNA) where: Base-Base interactions energy: -190.480 where: short stacking energy: -80.748 Base-Backbone interact. energy: -0.014 local terms energy: -105.741283 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -17.498 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -329.453773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.453773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.543637 (E_RNA) where: Base-Base interactions energy: -226.171 where: short stacking energy: -97.967 Base-Backbone interact. energy: -0.707 local terms energy: -102.666164 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -22.560 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -205.370383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.370383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.447829 (E_RNA) where: Base-Base interactions energy: -116.921 where: short stacking energy: -55.110 Base-Backbone interact. energy: -0.131 local terms energy: -88.395804 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -14.022 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: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -202.934414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.934414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.963102 (E_RNA) where: Base-Base interactions energy: -115.241 where: short stacking energy: -60.343 Base-Backbone interact. energy: -0.233 local terms energy: -87.488827 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -11.368 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: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -364.535837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.535837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.548786 (E_RNA) where: Base-Base interactions energy: -242.667 where: short stacking energy: -125.618 Base-Backbone interact. energy: -0.486 local terms energy: -121.395203 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -31.519 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: 474 Temperature: 0.950000 Total energy: -358.324854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.324854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.324854 (E_RNA) where: Base-Base interactions energy: -241.929 where: short stacking energy: -116.854 Base-Backbone interact. energy: -1.312 local terms energy: -115.084294 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -29.191 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: 474 Temperature: 1.000000 Total energy: -348.869187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.869187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.917035 (E_RNA) where: Base-Base interactions energy: -247.837 where: short stacking energy: -106.748 Base-Backbone interact. energy: -1.967 local terms energy: -99.112372 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -25.654 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: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -328.147896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.147896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.182662 (E_RNA) where: Base-Base interactions energy: -222.583 where: short stacking energy: -102.897 Base-Backbone interact. energy: -0.344 local terms energy: -105.254785 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -21.324 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: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -324.466319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.466319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.466319 (E_RNA) where: Base-Base interactions energy: -211.953 where: short stacking energy: -101.643 Base-Backbone interact. energy: -0.908 local terms energy: -111.605245 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -28.281 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: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -305.160223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.160223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.187385 (E_RNA) where: Base-Base interactions energy: -193.026 where: short stacking energy: -87.560 Base-Backbone interact. energy: -1.700 local terms energy: -110.461708 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -22.772 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: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -322.360813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.360813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.360813 (E_RNA) where: Base-Base interactions energy: -225.694 where: short stacking energy: -104.084 Base-Backbone interact. energy: 1.618 local terms energy: -98.285048 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -26.178 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: 474 Temperature: 1.250000 Total energy: -299.909719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.909719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.035251 (E_RNA) where: Base-Base interactions energy: -195.360 where: short stacking energy: -94.362 Base-Backbone interact. energy: -0.284 local terms energy: -104.391204 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -24.194 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -227.811663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.811663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.858032 (E_RNA) where: Base-Base interactions energy: -135.036 where: short stacking energy: -60.541 Base-Backbone interact. energy: -0.222 local terms energy: -92.600172 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -13.815 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: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -242.974447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.974447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.208701 (E_RNA) where: Base-Base interactions energy: -149.898 where: short stacking energy: -79.063 Base-Backbone interact. energy: -1.058 local terms energy: -92.253511 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -16.721 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: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -353.261037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.261037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.310810 (E_RNA) where: Base-Base interactions energy: -236.269 where: short stacking energy: -121.565 Base-Backbone interact. energy: -0.415 local terms energy: -116.626524 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -28.585 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: 475 Temperature: 0.950000 Total energy: -360.752926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.752926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.786249 (E_RNA) where: Base-Base interactions energy: -245.601 where: short stacking energy: -119.917 Base-Backbone interact. energy: -0.824 local terms energy: -114.360615 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -27.714 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: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -380.638060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.638060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.657275 (E_RNA) where: Base-Base interactions energy: -255.349 where: short stacking energy: -120.837 Base-Backbone interact. energy: -0.457 local terms energy: -124.851170 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -32.451 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: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -342.304255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.304255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.304255 (E_RNA) where: Base-Base interactions energy: -228.023 where: short stacking energy: -104.629 Base-Backbone interact. energy: -0.464 local terms energy: -113.817079 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -27.222 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: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -334.644077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.644077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.877762 (E_RNA) where: Base-Base interactions energy: -230.184 where: short stacking energy: -111.315 Base-Backbone interact. energy: -0.215 local terms energy: -104.478946 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -25.104 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: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -334.688030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.688030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.058041 (E_RNA) where: Base-Base interactions energy: -230.190 where: short stacking energy: -103.175 Base-Backbone interact. energy: -0.622 local terms energy: -104.245321 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -298.458123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.458123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.458123 (E_RNA) where: Base-Base interactions energy: -193.164 where: short stacking energy: -88.906 Base-Backbone interact. energy: -0.119 local terms energy: -105.174538 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -17.120 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: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -208.370314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.370314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.434210 (E_RNA) where: Base-Base interactions energy: -113.775 where: short stacking energy: -55.774 Base-Backbone interact. energy: -0.761 local terms energy: -93.898407 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -9.653 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: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -274.862348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.862348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.931334 (E_RNA) where: Base-Base interactions energy: -180.763 where: short stacking energy: -77.008 Base-Backbone interact. energy: -0.039 local terms energy: -94.129167 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -14.519 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: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -233.599919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.599919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.918201 (E_RNA) where: Base-Base interactions energy: -154.886 where: short stacking energy: -67.196 Base-Backbone interact. energy: 0.786 local terms energy: -79.817791 where: bonds (distance) C4'-P energy: -10.700 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -14.319 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: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -371.639107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.639107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.659387 (E_RNA) where: Base-Base interactions energy: -244.041 where: short stacking energy: -115.545 Base-Backbone interact. energy: -0.693 local terms energy: -126.925139 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -30.298 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -352.805776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.805776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.848753 (E_RNA) where: Base-Base interactions energy: -228.941 where: short stacking energy: -110.504 Base-Backbone interact. energy: -0.461 local terms energy: -123.446386 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -34.514 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: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -380.895438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.895438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.935027 (E_RNA) where: Base-Base interactions energy: -271.982 where: short stacking energy: -116.842 Base-Backbone interact. energy: 0.050 local terms energy: -109.003651 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -28.656 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: 476 Temperature: 1.050000 Total energy: -336.706996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.706996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.769544 (E_RNA) where: Base-Base interactions energy: -219.253 where: short stacking energy: -102.776 Base-Backbone interact. energy: -1.159 local terms energy: -116.356868 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -26.124 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: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -323.123600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.123600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.525015 (E_RNA) where: Base-Base interactions energy: -214.185 where: short stacking energy: -116.753 Base-Backbone interact. energy: -0.743 local terms energy: -108.596731 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -30.554 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -313.737422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.737422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.841205 (E_RNA) where: Base-Base interactions energy: -201.156 where: short stacking energy: -94.425 Base-Backbone interact. energy: -0.230 local terms energy: -112.455281 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -24.515 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: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -307.496560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.496560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.713023 (E_RNA) where: Base-Base interactions energy: -208.558 where: short stacking energy: -101.088 Base-Backbone interact. energy: 0.030 local terms energy: -99.184329 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -27.052 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -222.693841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.693841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.759944 (E_RNA) where: Base-Base interactions energy: -129.194 where: short stacking energy: -69.159 Base-Backbone interact. energy: -1.616 local terms energy: -91.950352 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -10.702 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: 476 Temperature: 1.300000 Total energy: -282.964419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.964419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.117683 (E_RNA) where: Base-Base interactions energy: -181.404 where: short stacking energy: -88.034 Base-Backbone interact. energy: -1.140 local terms energy: -100.573628 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -22.667 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: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -196.637595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.637595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.788843 (E_RNA) where: Base-Base interactions energy: -124.133 where: short stacking energy: -63.648 Base-Backbone interact. energy: 0.673 local terms energy: -73.329465 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -9.381 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: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -373.525086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.525086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.550424 (E_RNA) where: Base-Base interactions energy: -248.760 where: short stacking energy: -112.840 Base-Backbone interact. energy: -0.889 local terms energy: -123.901912 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -28.148 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: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -377.864710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.864710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.895504 (E_RNA) where: Base-Base interactions energy: -260.945 where: short stacking energy: -121.054 Base-Backbone interact. energy: -0.156 local terms energy: -116.795083 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -31.038 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: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -337.726648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.726648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.733960 (E_RNA) where: Base-Base interactions energy: -209.238 where: short stacking energy: -100.243 Base-Backbone interact. energy: -1.763 local terms energy: -126.733043 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -26.274 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: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -341.348303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.348303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.495242 (E_RNA) where: Base-Base interactions energy: -225.500 where: short stacking energy: -107.646 Base-Backbone interact. energy: -0.523 local terms energy: -115.472508 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -27.934 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -320.061675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.061675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.100225 (E_RNA) where: Base-Base interactions energy: -217.476 where: short stacking energy: -104.601 Base-Backbone interact. energy: -0.107 local terms energy: -102.517502 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -24.858 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: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -315.547108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.547108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.739186 (E_RNA) where: Base-Base interactions energy: -210.333 where: short stacking energy: -107.243 Base-Backbone interact. energy: -0.006 local terms energy: -105.400137 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -315.830299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.830299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.851148 (E_RNA) where: Base-Base interactions energy: -212.196 where: short stacking energy: -98.840 Base-Backbone interact. energy: 0.358 local terms energy: -104.012664 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -26.895 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: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -308.325496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.325496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.325496 (E_RNA) where: Base-Base interactions energy: -203.202 where: short stacking energy: -95.103 Base-Backbone interact. energy: -0.455 local terms energy: -104.668121 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -24.434 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: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -209.186030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.186030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.233464 (E_RNA) where: Base-Base interactions energy: -136.217 where: short stacking energy: -70.645 Base-Backbone interact. energy: -0.950 local terms energy: -72.065768 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -10.159 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -197.747478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.747478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.886930 (E_RNA) where: Base-Base interactions energy: -111.688 where: short stacking energy: -56.352 Base-Backbone interact. energy: -1.454 local terms energy: -84.744983 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -8.103 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -384.188845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.188845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.188845 (E_RNA) where: Base-Base interactions energy: -261.858 where: short stacking energy: -121.718 Base-Backbone interact. energy: 0.339 local terms energy: -122.670468 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -31.120 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: 478 Temperature: 0.950000 Total energy: -374.372401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.372401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.385782 (E_RNA) where: Base-Base interactions energy: -250.289 where: short stacking energy: -121.719 Base-Backbone interact. energy: -0.117 local terms energy: -123.980470 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -34.299 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: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -347.290634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.290634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.481507 (E_RNA) where: Base-Base interactions energy: -230.326 where: short stacking energy: -115.249 Base-Backbone interact. energy: -1.122 local terms energy: -116.033582 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -27.801 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: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -326.721061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.721061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.797876 (E_RNA) where: Base-Base interactions energy: -215.707 where: short stacking energy: -111.535 Base-Backbone interact. energy: -0.168 local terms energy: -110.922469 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -25.791 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: 478 Temperature: 1.100000 Total energy: -327.394589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.394589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.394589 (E_RNA) where: Base-Base interactions energy: -214.811 where: short stacking energy: -102.136 Base-Backbone interact. energy: -0.643 local terms energy: -111.940966 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -30.980 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: 478 Temperature: 1.150000 Total energy: -328.301872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.301872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.328497 (E_RNA) where: Base-Base interactions energy: -219.695 where: short stacking energy: -109.732 Base-Backbone interact. energy: -0.365 local terms energy: -108.268428 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -28.019 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -313.710666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.710666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.757700 (E_RNA) where: Base-Base interactions energy: -209.791 where: short stacking energy: -99.420 Base-Backbone interact. energy: -1.417 local terms energy: -102.548848 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -23.810 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: 478 Temperature: 1.250000 Total energy: -297.534906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.534906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.714055 (E_RNA) where: Base-Base interactions energy: -195.113 where: short stacking energy: -81.088 Base-Backbone interact. energy: -1.405 local terms energy: -101.196258 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -12.947 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -213.718842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.718842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.898533 (E_RNA) where: Base-Base interactions energy: -121.375 where: short stacking energy: -71.459 Base-Backbone interact. energy: -0.201 local terms energy: -92.322837 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -199.991595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.991595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.192331 (E_RNA) where: Base-Base interactions energy: -111.727 where: short stacking energy: -60.320 Base-Backbone interact. energy: -1.431 local terms energy: -87.034892 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -13.487 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -384.446242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.446242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.494514 (E_RNA) where: Base-Base interactions energy: -256.712 where: short stacking energy: -120.485 Base-Backbone interact. energy: -1.712 local terms energy: -126.070544 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -358.381969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.381969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.384396 (E_RNA) where: Base-Base interactions energy: -243.840 where: short stacking energy: -118.677 Base-Backbone interact. energy: -1.312 local terms energy: -113.231934 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -28.729 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -348.671089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.671089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.682157 (E_RNA) where: Base-Base interactions energy: -230.376 where: short stacking energy: -110.966 Base-Backbone interact. energy: -0.709 local terms energy: -117.596417 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -26.930 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: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -341.317515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.317515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.317515 (E_RNA) where: Base-Base interactions energy: -222.149 where: short stacking energy: -107.810 Base-Backbone interact. energy: -1.771 local terms energy: -117.397026 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -31.210 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: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -321.253942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.253942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.369773 (E_RNA) where: Base-Base interactions energy: -205.493 where: short stacking energy: -95.508 Base-Backbone interact. energy: -0.455 local terms energy: -115.421941 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -27.673 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: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -331.903757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.903757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.903757 (E_RNA) where: Base-Base interactions energy: -228.923 where: short stacking energy: -112.015 Base-Backbone interact. energy: -0.652 local terms energy: -102.327965 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -25.614 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: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -321.418762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.418762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.543936 (E_RNA) where: Base-Base interactions energy: -212.957 where: short stacking energy: -98.879 Base-Backbone interact. energy: -0.326 local terms energy: -108.260816 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -24.787 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: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -287.782823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.782823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.984450 (E_RNA) where: Base-Base interactions energy: -186.284 where: short stacking energy: -88.710 Base-Backbone interact. energy: -1.218 local terms energy: -100.482440 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -15.324 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -224.569313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.569313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.723583 (E_RNA) where: Base-Base interactions energy: -142.370 where: short stacking energy: -75.659 Base-Backbone interact. energy: 2.532 local terms energy: -84.885994 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -11.135 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -18.239 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: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -199.346689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.346689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.583039 (E_RNA) where: Base-Base interactions energy: -117.504 where: short stacking energy: -61.950 Base-Backbone interact. energy: -0.748 local terms energy: -81.331001 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -11.479 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: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -381.433788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.433788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.433788 (E_RNA) where: Base-Base interactions energy: -269.849 where: short stacking energy: -122.773 Base-Backbone interact. energy: -0.941 local terms energy: -110.643556 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -31.290 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: 480 Temperature: 0.950000 Total energy: -351.851201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.851201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.852666 (E_RNA) where: Base-Base interactions energy: -231.831 where: short stacking energy: -114.519 Base-Backbone interact. energy: -2.445 local terms energy: -117.576166 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -351.382275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.382275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.382275 (E_RNA) where: Base-Base interactions energy: -238.503 where: short stacking energy: -104.668 Base-Backbone interact. energy: -0.044 local terms energy: -112.834992 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -24.636 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: 480 Temperature: 1.050000 Total energy: -331.860659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.860659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.967030 (E_RNA) where: Base-Base interactions energy: -218.826 where: short stacking energy: -107.718 Base-Backbone interact. energy: -0.653 local terms energy: -112.487823 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -32.416 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: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -352.394616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.394616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.419472 (E_RNA) where: Base-Base interactions energy: -240.147 where: short stacking energy: -107.746 Base-Backbone interact. energy: -1.323 local terms energy: -110.949465 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -22.990 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: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -320.217612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.217612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.272284 (E_RNA) where: Base-Base interactions energy: -216.878 where: short stacking energy: -109.840 Base-Backbone interact. energy: -0.325 local terms energy: -103.069306 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -24.104 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: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -319.955717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.955717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.955717 (E_RNA) where: Base-Base interactions energy: -215.398 where: short stacking energy: -97.358 Base-Backbone interact. energy: -0.326 local terms energy: -104.231592 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -28.450 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: 480 Temperature: 1.250000 Total energy: -290.219014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.219014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.571291 (E_RNA) where: Base-Base interactions energy: -190.335 where: short stacking energy: -85.151 Base-Backbone interact. energy: -0.324 local terms energy: -99.911891 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -19.436 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: 480 Temperature: 1.300000 Total energy: -226.854674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.854674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.965112 (E_RNA) where: Base-Base interactions energy: -147.244 where: short stacking energy: -70.267 Base-Backbone interact. energy: -0.515 local terms energy: -79.205445 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -9.950 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: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -220.274307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.274307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.336271 (E_RNA) where: Base-Base interactions energy: -130.487 where: short stacking energy: -75.406 Base-Backbone interact. energy: 0.195 local terms energy: -90.044404 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -11.753 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: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -385.705998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.705998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.708933 (E_RNA) where: Base-Base interactions energy: -259.869 where: short stacking energy: -124.048 Base-Backbone interact. energy: -0.522 local terms energy: -125.318043 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -30.224 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: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -349.584843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.584843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.759761 (E_RNA) where: Base-Base interactions energy: -237.656 where: short stacking energy: -115.503 Base-Backbone interact. energy: -0.980 local terms energy: -111.124042 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -25.245 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -349.050161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.050161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.192322 (E_RNA) where: Base-Base interactions energy: -228.584 where: short stacking energy: -109.835 Base-Backbone interact. energy: -0.202 local terms energy: -120.406543 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -352.393096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.393096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.785700 (E_RNA) where: Base-Base interactions energy: -237.194 where: short stacking energy: -96.987 Base-Backbone interact. energy: -1.749 local terms energy: -113.843304 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -318.906994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.906994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.092769 (E_RNA) where: Base-Base interactions energy: -213.958 where: short stacking energy: -101.893 Base-Backbone interact. energy: -0.305 local terms energy: -104.830191 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -25.012 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: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -321.572976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.572976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.621298 (E_RNA) where: Base-Base interactions energy: -217.669 where: short stacking energy: -97.820 Base-Backbone interact. energy: -0.345 local terms energy: -103.607727 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -26.769 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: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -312.774608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.774608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.225077 (E_RNA) where: Base-Base interactions energy: -208.914 where: short stacking energy: -108.936 Base-Backbone interact. energy: -0.165 local terms energy: -104.146344 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -26.807 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: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -298.144937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.144937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.497190 (E_RNA) where: Base-Base interactions energy: -201.981 where: short stacking energy: -93.317 Base-Backbone interact. energy: -1.192 local terms energy: -95.323806 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -20.559 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: 481 Temperature: 1.300000 Total energy: -208.203048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.203048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.392451 (E_RNA) where: Base-Base interactions energy: -126.519 where: short stacking energy: -66.956 Base-Backbone interact. energy: 0.380 local terms energy: -82.253316 where: bonds (distance) C4'-P energy: -9.930 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -8.606 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: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -208.019786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.019786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.106849 (E_RNA) where: Base-Base interactions energy: -125.754 where: short stacking energy: -65.622 Base-Backbone interact. energy: -0.298 local terms energy: -82.055196 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -10.217 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: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -393.981038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.981038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.044554 (E_RNA) where: Base-Base interactions energy: -271.148 where: short stacking energy: -125.790 Base-Backbone interact. energy: -1.014 local terms energy: -121.882310 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -30.727 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: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -346.320467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.320467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.320467 (E_RNA) where: Base-Base interactions energy: -231.257 where: short stacking energy: -105.468 Base-Backbone interact. energy: -0.155 local terms energy: -114.908312 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -24.287 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: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -360.323533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.323533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.549463 (E_RNA) where: Base-Base interactions energy: -239.315 where: short stacking energy: -110.024 Base-Backbone interact. energy: -1.164 local terms energy: -120.070936 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -354.272905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.272905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.475138 (E_RNA) where: Base-Base interactions energy: -235.036 where: short stacking energy: -109.873 Base-Backbone interact. energy: 0.797 local terms energy: -120.236369 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -31.418 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: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -322.143868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.143868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.234813 (E_RNA) where: Base-Base interactions energy: -217.887 where: short stacking energy: -109.063 Base-Backbone interact. energy: -0.493 local terms energy: -103.855321 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -25.880 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: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -325.397754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.397754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.635610 (E_RNA) where: Base-Base interactions energy: -227.218 where: short stacking energy: -103.942 Base-Backbone interact. energy: -0.985 local terms energy: -97.432643 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -17.073 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: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -319.374981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.374981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.554269 (E_RNA) where: Base-Base interactions energy: -214.485 where: short stacking energy: -111.125 Base-Backbone interact. energy: -0.604 local terms energy: -104.466062 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -22.826 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -293.163816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.163816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.237897 (E_RNA) where: Base-Base interactions energy: -196.797 where: short stacking energy: -95.796 Base-Backbone interact. energy: -0.742 local terms energy: -95.699474 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -17.916 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: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -217.107812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.107812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.496256 (E_RNA) where: Base-Base interactions energy: -123.255 where: short stacking energy: -62.464 Base-Backbone interact. energy: 1.407 local terms energy: -95.648306 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -9.319 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: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -203.841366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.841366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.091527 (E_RNA) where: Base-Base interactions energy: -121.238 where: short stacking energy: -66.098 Base-Backbone interact. energy: -0.396 local terms energy: -82.457347 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -10.752 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: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -394.452899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.452899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.483167 (E_RNA) where: Base-Base interactions energy: -271.859 where: short stacking energy: -120.511 Base-Backbone interact. energy: -1.060 local terms energy: -121.563918 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -34.169 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: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -357.208010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.208010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.252709 (E_RNA) where: Base-Base interactions energy: -244.000 where: short stacking energy: -113.634 Base-Backbone interact. energy: 0.568 local terms energy: -113.821183 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -27.014 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: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -345.659008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.659008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.770569 (E_RNA) where: Base-Base interactions energy: -227.856 where: short stacking energy: -116.867 Base-Backbone interact. energy: -0.527 local terms energy: -117.387252 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -28.428 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: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -323.826154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.826154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.849435 (E_RNA) where: Base-Base interactions energy: -227.020 where: short stacking energy: -107.383 Base-Backbone interact. energy: -0.608 local terms energy: -96.221854 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -26.267 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: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -333.015792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.015792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.134928 (E_RNA) where: Base-Base interactions energy: -223.687 where: short stacking energy: -110.070 Base-Backbone interact. energy: -0.298 local terms energy: -109.150562 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -30.890 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: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -320.665244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.665244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.942220 (E_RNA) where: Base-Base interactions energy: -210.538 where: short stacking energy: -96.449 Base-Backbone interact. energy: 0.220 local terms energy: -110.624137 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -24.791 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -304.067263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.067263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.227055 (E_RNA) where: Base-Base interactions energy: -197.772 where: short stacking energy: -103.493 Base-Backbone interact. energy: -0.348 local terms energy: -106.107288 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -27.147 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -312.746513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.746513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.035436 (E_RNA) where: Base-Base interactions energy: -211.039 where: short stacking energy: -93.433 Base-Backbone interact. energy: 0.090 local terms energy: -102.086730 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -23.566 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -202.300995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.300995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.349785 (E_RNA) where: Base-Base interactions energy: -112.839 where: short stacking energy: -59.057 Base-Backbone interact. energy: -0.002 local terms energy: -89.508473 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -13.355 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -205.619262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.619262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.721088 (E_RNA) where: Base-Base interactions energy: -128.921 where: short stacking energy: -61.544 Base-Backbone interact. energy: 0.220 local terms energy: -77.020773 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -11.326 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -13.505 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: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -394.619703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.619703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.650787 (E_RNA) where: Base-Base interactions energy: -270.523 where: short stacking energy: -128.711 Base-Backbone interact. energy: -2.802 local terms energy: -121.325646 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -34.148 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -368.031717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.031717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.031717 (E_RNA) where: Base-Base interactions energy: -252.696 where: short stacking energy: -124.771 Base-Backbone interact. energy: -1.478 local terms energy: -113.857077 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -28.365 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: 484 Temperature: 1.000000 Total energy: -345.305594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.305594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.380892 (E_RNA) where: Base-Base interactions energy: -228.339 where: short stacking energy: -112.064 Base-Backbone interact. energy: 1.008 local terms energy: -118.049314 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -27.179 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: 484 Temperature: 1.050000 Total energy: -343.159333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.159333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.201476 (E_RNA) where: Base-Base interactions energy: -233.095 where: short stacking energy: -107.114 Base-Backbone interact. energy: -0.598 local terms energy: -109.508764 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -25.462 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -327.882793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.882793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.889067 (E_RNA) where: Base-Base interactions energy: -214.129 where: short stacking energy: -105.949 Base-Backbone interact. energy: 1.696 local terms energy: -115.456339 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -23.857 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -304.431268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.431268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.449643 (E_RNA) where: Base-Base interactions energy: -216.701 where: short stacking energy: -105.330 Base-Backbone interact. energy: -0.266 local terms energy: -87.483315 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -24.537 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: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -308.472788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.472788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.617053 (E_RNA) where: Base-Base interactions energy: -210.729 where: short stacking energy: -96.709 Base-Backbone interact. energy: -0.929 local terms energy: -96.958914 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -20.847 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: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -301.415989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.415989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.662803 (E_RNA) where: Base-Base interactions energy: -199.835 where: short stacking energy: -97.844 Base-Backbone interact. energy: -1.075 local terms energy: -100.752433 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -22.339 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: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -213.659793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.659793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.770165 (E_RNA) where: Base-Base interactions energy: -124.672 where: short stacking energy: -71.352 Base-Backbone interact. energy: -0.101 local terms energy: -88.996817 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -14.807 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: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -208.336362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.336362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.733172 (E_RNA) where: Base-Base interactions energy: -122.048 where: short stacking energy: -70.276 Base-Backbone interact. energy: 0.882 local terms energy: -87.566671 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -14.068 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: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -395.089701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.089701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.191516 (E_RNA) where: Base-Base interactions energy: -263.847 where: short stacking energy: -124.619 Base-Backbone interact. energy: -2.459 local terms energy: -128.885878 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -34.825 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: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -366.741278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.741278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.793357 (E_RNA) where: Base-Base interactions energy: -247.500 where: short stacking energy: -113.558 Base-Backbone interact. energy: -0.725 local terms energy: -118.568896 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -25.494 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: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -343.322184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.322184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.363858 (E_RNA) where: Base-Base interactions energy: -233.052 where: short stacking energy: -106.745 Base-Backbone interact. energy: -1.180 local terms energy: -109.131623 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -25.131 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: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -348.901648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.901648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.982995 (E_RNA) where: Base-Base interactions energy: -226.499 where: short stacking energy: -119.678 Base-Backbone interact. energy: -0.604 local terms energy: -121.880086 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -32.203 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: 485 Temperature: 1.100000 Total energy: -327.754666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.754666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.823991 (E_RNA) where: Base-Base interactions energy: -212.312 where: short stacking energy: -97.899 Base-Backbone interact. energy: -0.906 local terms energy: -114.605470 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -26.600 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: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -325.448852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.448852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.564513 (E_RNA) where: Base-Base interactions energy: -216.595 where: short stacking energy: -110.863 Base-Backbone interact. energy: -0.786 local terms energy: -108.183328 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -26.782 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: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -309.811400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.811400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.010664 (E_RNA) where: Base-Base interactions energy: -201.417 where: short stacking energy: -89.756 Base-Backbone interact. energy: -0.176 local terms energy: -108.417441 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -18.725 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -290.969575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.969575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.298958 (E_RNA) where: Base-Base interactions energy: -189.484 where: short stacking energy: -88.655 Base-Backbone interact. energy: -0.564 local terms energy: -101.251381 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -22.512 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: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -211.570859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.570859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.692414 (E_RNA) where: Base-Base interactions energy: -133.742 where: short stacking energy: -66.712 Base-Backbone interact. energy: 1.598 local terms energy: -79.548083 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -11.450 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: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -208.954167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.954167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.232763 (E_RNA) where: Base-Base interactions energy: -125.745 where: short stacking energy: -69.454 Base-Backbone interact. energy: -0.011 local terms energy: -83.476896 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -18.966 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: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -389.734306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.734306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.835630 (E_RNA) where: Base-Base interactions energy: -260.657 where: short stacking energy: -118.314 Base-Backbone interact. energy: -1.448 local terms energy: -127.731243 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -31.221 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: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -356.287386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.287386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.287386 (E_RNA) where: Base-Base interactions energy: -238.663 where: short stacking energy: -112.980 Base-Backbone interact. energy: -1.706 local terms energy: -115.918140 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -23.455 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: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -348.644618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.644618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.693323 (E_RNA) where: Base-Base interactions energy: -219.883 where: short stacking energy: -112.112 Base-Backbone interact. energy: -0.176 local terms energy: -128.635040 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -30.505 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: 486 Temperature: 1.050000 Total energy: -336.641931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.641931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.641931 (E_RNA) where: Base-Base interactions energy: -222.433 where: short stacking energy: -110.817 Base-Backbone interact. energy: 0.327 local terms energy: -114.536076 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -26.227 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: 486 Temperature: 1.100000 Total energy: -336.474869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.474869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.546396 (E_RNA) where: Base-Base interactions energy: -222.096 where: short stacking energy: -98.210 Base-Backbone interact. energy: 0.012 local terms energy: -114.462697 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -26.280 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: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -304.799710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.799710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.161761 (E_RNA) where: Base-Base interactions energy: -211.932 where: short stacking energy: -106.148 Base-Backbone interact. energy: -0.510 local terms energy: -92.719559 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -25.172 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -309.303775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.303775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.420534 (E_RNA) where: Base-Base interactions energy: -211.229 where: short stacking energy: -103.748 Base-Backbone interact. energy: 1.051 local terms energy: -99.241837 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -27.752 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: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -288.870552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.870552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.218067 (E_RNA) where: Base-Base interactions energy: -197.129 where: short stacking energy: -90.084 Base-Backbone interact. energy: 0.392 local terms energy: -92.480795 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -22.753 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: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -208.965325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.965325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.033908 (E_RNA) where: Base-Base interactions energy: -123.796 where: short stacking energy: -54.322 Base-Backbone interact. energy: -0.861 local terms energy: -84.377328 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -13.580 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: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -192.794201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.794201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.026216 (E_RNA) where: Base-Base interactions energy: -113.162 where: short stacking energy: -63.804 Base-Backbone interact. energy: -0.874 local terms energy: -78.989654 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -8.085 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -388.955128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.955128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.963021 (E_RNA) where: Base-Base interactions energy: -262.007 where: short stacking energy: -121.746 Base-Backbone interact. energy: -0.899 local terms energy: -126.056998 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -35.516 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: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -350.917465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.917465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.139063 (E_RNA) where: Base-Base interactions energy: -227.682 where: short stacking energy: -118.722 Base-Backbone interact. energy: -0.128 local terms energy: -123.328805 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -353.273526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.273526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.710492 (E_RNA) where: Base-Base interactions energy: -235.962 where: short stacking energy: -112.479 Base-Backbone interact. energy: -0.191 local terms energy: -117.557878 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -24.477 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -338.010889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.010889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.318848 (E_RNA) where: Base-Base interactions energy: -233.346 where: short stacking energy: -104.902 Base-Backbone interact. energy: -2.355 local terms energy: -102.617412 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -30.050 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: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -321.412984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.412984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.528671 (E_RNA) where: Base-Base interactions energy: -215.389 where: short stacking energy: -99.286 Base-Backbone interact. energy: 0.598 local terms energy: -106.737130 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -28.509 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: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -331.822624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.822624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.151153 (E_RNA) where: Base-Base interactions energy: -227.392 where: short stacking energy: -108.658 Base-Backbone interact. energy: -0.010 local terms energy: -104.749176 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -26.146 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -300.219708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.219708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.229378 (E_RNA) where: Base-Base interactions energy: -193.413 where: short stacking energy: -93.349 Base-Backbone interact. energy: -0.536 local terms energy: -106.281004 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -23.835 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: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -285.481111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.481111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.633680 (E_RNA) where: Base-Base interactions energy: -183.966 where: short stacking energy: -81.403 Base-Backbone interact. energy: -0.253 local terms energy: -101.414789 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -19.417 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: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -227.746252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.746252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.879898 (E_RNA) where: Base-Base interactions energy: -143.037 where: short stacking energy: -76.999 Base-Backbone interact. energy: -0.107 local terms energy: -84.735815 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -14.682 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: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -203.062115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.062115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.282119 (E_RNA) where: Base-Base interactions energy: -121.331 where: short stacking energy: -62.463 Base-Backbone interact. energy: -0.095 local terms energy: -81.856251 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -12.047 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: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -389.876641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.876641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.892073 (E_RNA) where: Base-Base interactions energy: -261.269 where: short stacking energy: -120.747 Base-Backbone interact. energy: -1.422 local terms energy: -127.200866 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -31.774 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -357.369370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.369370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.567318 (E_RNA) where: Base-Base interactions energy: -242.327 where: short stacking energy: -122.798 Base-Backbone interact. energy: -0.588 local terms energy: -114.651753 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -31.156 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: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -354.047498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.047498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.223924 (E_RNA) where: Base-Base interactions energy: -232.020 where: short stacking energy: -102.133 Base-Backbone interact. energy: -0.516 local terms energy: -121.687811 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -347.999980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.999980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.037904 (E_RNA) where: Base-Base interactions energy: -237.440 where: short stacking energy: -115.317 Base-Backbone interact. energy: -0.890 local terms energy: -109.707511 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -29.072 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: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -320.782431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.782431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.784957 (E_RNA) where: Base-Base interactions energy: -205.894 where: short stacking energy: -99.808 Base-Backbone interact. energy: -0.775 local terms energy: -114.116706 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -27.667 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: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -311.495876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.495876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.506886 (E_RNA) where: Base-Base interactions energy: -209.051 where: short stacking energy: -98.081 Base-Backbone interact. energy: -0.043 local terms energy: -102.413645 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -21.630 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: 488 Temperature: 1.200000 Total energy: -304.880985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.880985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.990577 (E_RNA) where: Base-Base interactions energy: -206.250 where: short stacking energy: -98.187 Base-Backbone interact. energy: -1.356 local terms energy: -97.384520 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -25.493 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: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -320.713616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.713616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.004937 (E_RNA) where: Base-Base interactions energy: -212.507 where: short stacking energy: -102.346 Base-Backbone interact. energy: -0.432 local terms energy: -108.066360 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -22.742 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: 488 Temperature: 1.300000 Total energy: -214.562815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.562815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.717028 (E_RNA) where: Base-Base interactions energy: -115.324 where: short stacking energy: -65.279 Base-Backbone interact. energy: 0.226 local terms energy: -99.619274 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -16.589 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: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -268.154406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.154406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.327537 (E_RNA) where: Base-Base interactions energy: -174.068 where: short stacking energy: -77.056 Base-Backbone interact. energy: -0.421 local terms energy: -93.838720 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -18.872 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: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -388.823044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.823044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.938670 (E_RNA) where: Base-Base interactions energy: -267.573 where: short stacking energy: -122.595 Base-Backbone interact. energy: -1.181 local terms energy: -120.185056 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -34.331 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: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -358.540000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.540000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.555873 (E_RNA) where: Base-Base interactions energy: -233.021 where: short stacking energy: -101.705 Base-Backbone interact. energy: -1.553 local terms energy: -123.981974 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -31.620 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: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -352.132715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.132715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.155132 (E_RNA) where: Base-Base interactions energy: -234.417 where: short stacking energy: -110.934 Base-Backbone interact. energy: -0.166 local terms energy: -117.572322 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -30.179 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -337.389159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.389159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.457652 (E_RNA) where: Base-Base interactions energy: -221.261 where: short stacking energy: -106.514 Base-Backbone interact. energy: -0.736 local terms energy: -115.460588 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -318.008857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.008857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.008857 (E_RNA) where: Base-Base interactions energy: -207.785 where: short stacking energy: -94.852 Base-Backbone interact. energy: -1.878 local terms energy: -108.345493 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -21.539 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: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -307.327481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.327481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.676473 (E_RNA) where: Base-Base interactions energy: -206.187 where: short stacking energy: -101.967 Base-Backbone interact. energy: -2.470 local terms energy: -99.019210 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -28.264 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -298.437444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.437444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.486410 (E_RNA) where: Base-Base interactions energy: -202.665 where: short stacking energy: -97.879 Base-Backbone interact. energy: -0.179 local terms energy: -95.642080 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -25.424 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: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -313.740868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.740868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.850304 (E_RNA) where: Base-Base interactions energy: -211.910 where: short stacking energy: -96.212 Base-Backbone interact. energy: -0.377 local terms energy: -101.563582 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -24.307 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -215.185023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.185023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.232413 (E_RNA) where: Base-Base interactions energy: -129.867 where: short stacking energy: -67.180 Base-Backbone interact. energy: -1.031 local terms energy: -84.335000 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -11.483 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -281.615305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.615305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.634719 (E_RNA) where: Base-Base interactions energy: -201.328 where: short stacking energy: -88.781 Base-Backbone interact. energy: -0.971 local terms energy: -79.335491 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: -22.131 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: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -366.794823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.794823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.880600 (E_RNA) where: Base-Base interactions energy: -236.016 where: short stacking energy: -122.103 Base-Backbone interact. energy: -0.081 local terms energy: -130.783904 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -390.657735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.657735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.717920 (E_RNA) where: Base-Base interactions energy: -272.303 where: short stacking energy: -131.904 Base-Backbone interact. energy: -0.791 local terms energy: -117.624281 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -33.644 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: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -356.010715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.010715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.010715 (E_RNA) where: Base-Base interactions energy: -231.683 where: short stacking energy: -114.780 Base-Backbone interact. energy: -0.777 local terms energy: -123.550262 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -29.400 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: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -341.548335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.548335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.707546 (E_RNA) where: Base-Base interactions energy: -222.881 where: short stacking energy: -106.232 Base-Backbone interact. energy: -1.889 local terms energy: -116.937085 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -29.041 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: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -323.568142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.568142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.647211 (E_RNA) where: Base-Base interactions energy: -215.024 where: short stacking energy: -101.842 Base-Backbone interact. energy: 0.568 local terms energy: -109.191351 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -343.363958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.363958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.365862 (E_RNA) where: Base-Base interactions energy: -232.473 where: short stacking energy: -119.159 Base-Backbone interact. energy: -0.419 local terms energy: -110.473258 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -33.065 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -305.759061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.759061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.770506 (E_RNA) where: Base-Base interactions energy: -203.549 where: short stacking energy: -91.406 Base-Backbone interact. energy: 4.784 local terms energy: -107.005364 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -18.069 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: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -307.285698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.285698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.321156 (E_RNA) where: Base-Base interactions energy: -208.647 where: short stacking energy: -95.571 Base-Backbone interact. energy: -0.077 local terms energy: -98.596256 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -24.788 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: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -286.964246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.964246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.110763 (E_RNA) where: Base-Base interactions energy: -195.297 where: short stacking energy: -88.579 Base-Backbone interact. energy: 1.291 local terms energy: -93.105242 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -25.467 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: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -228.613995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.613995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.637158 (E_RNA) where: Base-Base interactions energy: -143.388 where: short stacking energy: -81.570 Base-Backbone interact. energy: -0.735 local terms energy: -84.513218 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -14.464 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: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -364.911462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.911462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.911462 (E_RNA) where: Base-Base interactions energy: -244.698 where: short stacking energy: -117.427 Base-Backbone interact. energy: -0.404 local terms energy: -119.809979 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -28.153 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: 491 Temperature: 0.950000 Total energy: -385.020547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.020547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.043371 (E_RNA) where: Base-Base interactions energy: -265.131 where: short stacking energy: -112.307 Base-Backbone interact. energy: -2.689 local terms energy: -117.223426 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -33.350 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: 491 Temperature: 1.000000 Total energy: -342.921028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.921028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.064000 (E_RNA) where: Base-Base interactions energy: -232.091 where: short stacking energy: -105.796 Base-Backbone interact. energy: -0.902 local terms energy: -110.071087 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -28.321 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -332.632447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.632447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.632447 (E_RNA) where: Base-Base interactions energy: -206.060 where: short stacking energy: -100.282 Base-Backbone interact. energy: -2.042 local terms energy: -124.530716 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -26.586 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: 491 Temperature: 1.100000 Total energy: -326.900562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.900562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.015135 (E_RNA) where: Base-Base interactions energy: -213.694 where: short stacking energy: -110.928 Base-Backbone interact. energy: -0.346 local terms energy: -112.974974 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -26.407 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: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -334.573028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.573028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.671526 (E_RNA) where: Base-Base interactions energy: -218.137 where: short stacking energy: -106.483 Base-Backbone interact. energy: 0.085 local terms energy: -116.619380 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -29.714 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -307.995377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.995377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.020121 (E_RNA) where: Base-Base interactions energy: -199.176 where: short stacking energy: -92.261 Base-Backbone interact. energy: -1.938 local terms energy: -106.905963 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -29.247 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: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -304.564867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.564867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.566965 (E_RNA) where: Base-Base interactions energy: -207.592 where: short stacking energy: -99.425 Base-Backbone interact. energy: 0.201 local terms energy: -97.176111 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -13.664 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -21.032 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -293.079248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.079248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.390653 (E_RNA) where: Base-Base interactions energy: -197.181 where: short stacking energy: -94.101 Base-Backbone interact. energy: -0.198 local terms energy: -96.011701 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -10.373 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -23.845 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: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -191.982404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.982404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.201615 (E_RNA) where: Base-Base interactions energy: -117.098 where: short stacking energy: -68.964 Base-Backbone interact. energy: -0.287 local terms energy: -74.816586 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -10.289 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: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -394.613018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.613018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.807625 (E_RNA) where: Base-Base interactions energy: -265.264 where: short stacking energy: -130.344 Base-Backbone interact. energy: -0.696 local terms energy: -128.847669 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -35.821 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: 3 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -356.914374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.914374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.006085 (E_RNA) where: Base-Base interactions energy: -235.636 where: short stacking energy: -117.433 Base-Backbone interact. energy: -0.176 local terms energy: -121.193958 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -30.460 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -352.062827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.062827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.193555 (E_RNA) where: Base-Base interactions energy: -220.173 where: short stacking energy: -115.215 Base-Backbone interact. energy: -0.844 local terms energy: -131.175937 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -31.247 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: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -329.699492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.699492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.921080 (E_RNA) where: Base-Base interactions energy: -215.362 where: short stacking energy: -111.297 Base-Backbone interact. energy: 0.138 local terms energy: -114.696483 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -26.566 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: 492 Temperature: 1.100000 Total energy: -329.309145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.309145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.312060 (E_RNA) where: Base-Base interactions energy: -228.426 where: short stacking energy: -109.696 Base-Backbone interact. energy: -0.274 local terms energy: -100.612080 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -22.743 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: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -319.149228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.149228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.448626 (E_RNA) where: Base-Base interactions energy: -214.978 where: short stacking energy: -102.666 Base-Backbone interact. energy: -1.468 local terms energy: -103.002707 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -24.493 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: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -313.281260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.281260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.345473 (E_RNA) where: Base-Base interactions energy: -213.424 where: short stacking energy: -95.148 Base-Backbone interact. energy: 0.876 local terms energy: -100.797569 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -21.664 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: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -291.109641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.109641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.385138 (E_RNA) where: Base-Base interactions energy: -186.367 where: short stacking energy: -84.653 Base-Backbone interact. energy: 0.034 local terms energy: -105.052444 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -300.544687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.544687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.553345 (E_RNA) where: Base-Base interactions energy: -209.799 where: short stacking energy: -91.725 Base-Backbone interact. energy: -0.109 local terms energy: -90.645357 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -21.163 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: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -198.684212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.684212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.749206 (E_RNA) where: Base-Base interactions energy: -107.221 where: short stacking energy: -50.668 Base-Backbone interact. energy: -0.433 local terms energy: -91.095555 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -9.080 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: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -389.248281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.248281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.297284 (E_RNA) where: Base-Base interactions energy: -270.194 where: short stacking energy: -118.155 Base-Backbone interact. energy: -0.443 local terms energy: -118.660356 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -32.809 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -358.808474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.808474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.839207 (E_RNA) where: Base-Base interactions energy: -239.321 where: short stacking energy: -123.217 Base-Backbone interact. energy: -0.644 local terms energy: -118.874095 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -30.797 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: 493 Temperature: 1.000000 Total energy: -341.685750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.685750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.757921 (E_RNA) where: Base-Base interactions energy: -222.215 where: short stacking energy: -108.073 Base-Backbone interact. energy: -0.294 local terms energy: -119.249635 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -22.703 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: 493 Temperature: 1.050000 Total energy: -327.759813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.759813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.955640 (E_RNA) where: Base-Base interactions energy: -213.847 where: short stacking energy: -104.937 Base-Backbone interact. energy: -0.196 local terms energy: -113.912215 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -25.316 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: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -340.731198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.731198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.758374 (E_RNA) where: Base-Base interactions energy: -229.712 where: short stacking energy: -111.730 Base-Backbone interact. energy: -0.026 local terms energy: -111.021014 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -26.898 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: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -325.041482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.041482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.064846 (E_RNA) where: Base-Base interactions energy: -217.448 where: short stacking energy: -99.762 Base-Backbone interact. energy: -1.559 local terms energy: -106.057291 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -25.960 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: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -305.251768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.251768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.274979 (E_RNA) where: Base-Base interactions energy: -193.102 where: short stacking energy: -82.008 Base-Backbone interact. energy: -1.275 local terms energy: -110.898709 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -23.039 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: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -296.253111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.253111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.473981 (E_RNA) where: Base-Base interactions energy: -200.834 where: short stacking energy: -100.312 Base-Backbone interact. energy: -0.379 local terms energy: -95.261028 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -21.775 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: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -285.809767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.809767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.197044 (E_RNA) where: Base-Base interactions energy: -191.240 where: short stacking energy: -90.389 Base-Backbone interact. energy: -0.944 local terms energy: -94.013002 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -25.261 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: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -209.703356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.703356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.802408 (E_RNA) where: Base-Base interactions energy: -111.870 where: short stacking energy: -59.449 Base-Backbone interact. energy: 5.486 local terms energy: -103.418303 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -15.151 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: 1, replica: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -378.143172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.143172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.153693 (E_RNA) where: Base-Base interactions energy: -250.701 where: short stacking energy: -130.760 Base-Backbone interact. energy: -0.775 local terms energy: -126.677165 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -31.284 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: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -382.756317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.756317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.865462 (E_RNA) where: Base-Base interactions energy: -256.713 where: short stacking energy: -110.538 Base-Backbone interact. energy: -0.758 local terms energy: -125.394589 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -348.361106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.361106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.361106 (E_RNA) where: Base-Base interactions energy: -224.252 where: short stacking energy: -114.371 Base-Backbone interact. energy: -1.270 local terms energy: -122.839907 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -27.599 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -349.690241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.690241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.743749 (E_RNA) where: Base-Base interactions energy: -226.993 where: short stacking energy: -106.635 Base-Backbone interact. energy: -0.226 local terms energy: -122.524667 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -29.145 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: 494 Temperature: 1.100000 Total energy: -316.386081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.386081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.386081 (E_RNA) where: Base-Base interactions energy: -211.457 where: short stacking energy: -90.891 Base-Backbone interact. energy: -0.629 local terms energy: -104.299453 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -21.518 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: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -337.760322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.760322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.760322 (E_RNA) where: Base-Base interactions energy: -225.351 where: short stacking energy: -106.904 Base-Backbone interact. energy: 0.227 local terms energy: -112.635535 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -29.028 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: 494 Temperature: 1.200000 Total energy: -325.047267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.047267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.062208 (E_RNA) where: Base-Base interactions energy: -217.566 where: short stacking energy: -95.887 Base-Backbone interact. energy: -0.245 local terms energy: -107.250869 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -25.437 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: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -309.194014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.194014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.307639 (E_RNA) where: Base-Base interactions energy: -207.346 where: short stacking energy: -91.369 Base-Backbone interact. energy: -0.328 local terms energy: -101.633601 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -20.911 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: 9, replica: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -293.948539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.948539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.008291 (E_RNA) where: Base-Base interactions energy: -199.817 where: short stacking energy: -88.170 Base-Backbone interact. energy: 0.655 local terms energy: -94.846049 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -17.766 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: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -200.082250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.082250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.422678 (E_RNA) where: Base-Base interactions energy: -120.676 where: short stacking energy: -61.391 Base-Backbone interact. energy: -1.172 local terms energy: -78.574434 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -11.801 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: 495 Temperature: 0.900000 Total energy: -366.710039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.710039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.844444 (E_RNA) where: Base-Base interactions energy: -246.660 where: short stacking energy: -128.080 Base-Backbone interact. energy: -0.440 local terms energy: -119.744706 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -27.470 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: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -389.131671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.131671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.162679 (E_RNA) where: Base-Base interactions energy: -260.681 where: short stacking energy: -124.657 Base-Backbone interact. energy: -1.262 local terms energy: -127.219687 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -34.610 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: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -342.459897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.459897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.469624 (E_RNA) where: Base-Base interactions energy: -223.370 where: short stacking energy: -113.837 Base-Backbone interact. energy: -0.417 local terms energy: -118.682363 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -30.194 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: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -342.373749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.373749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.395218 (E_RNA) where: Base-Base interactions energy: -227.776 where: short stacking energy: -111.469 Base-Backbone interact. energy: -1.663 local terms energy: -112.956456 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -28.678 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: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -339.240124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.240124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.464628 (E_RNA) where: Base-Base interactions energy: -226.353 where: short stacking energy: -108.725 Base-Backbone interact. energy: 0.058 local terms energy: -113.169023 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -25.926 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -342.193556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.193556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.304625 (E_RNA) where: Base-Base interactions energy: -233.836 where: short stacking energy: -104.704 Base-Backbone interact. energy: -0.723 local terms energy: -107.745243 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -27.615 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: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -294.210884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.210884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.300749 (E_RNA) where: Base-Base interactions energy: -190.935 where: short stacking energy: -91.795 Base-Backbone interact. energy: -0.199 local terms energy: -103.167542 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -22.925 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: 495 Temperature: 1.250000 Total energy: -290.069276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.069276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.075580 (E_RNA) where: Base-Base interactions energy: -201.705 where: short stacking energy: -98.261 Base-Backbone interact. energy: -1.586 local terms energy: -86.784239 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -20.170 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: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -286.138976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.138976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.239850 (E_RNA) where: Base-Base interactions energy: -192.945 where: short stacking energy: -97.521 Base-Backbone interact. energy: 0.712 local terms energy: -94.006382 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -17.272 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: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -203.733071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.733071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.733071 (E_RNA) where: Base-Base interactions energy: -124.150 where: short stacking energy: -66.770 Base-Backbone interact. energy: -0.733 local terms energy: -78.850200 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -11.963 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -14.566 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: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -393.284449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.284449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.284449 (E_RNA) where: Base-Base interactions energy: -267.750 where: short stacking energy: -116.407 Base-Backbone interact. energy: -0.422 local terms energy: -125.112753 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -32.674 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: 496 Temperature: 0.950000 Total energy: -355.727113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.727113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.768081 (E_RNA) where: Base-Base interactions energy: -230.506 where: short stacking energy: -113.371 Base-Backbone interact. energy: -0.283 local terms energy: -124.979306 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -32.990 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -350.977368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.977368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.024407 (E_RNA) where: Base-Base interactions energy: -227.290 where: short stacking energy: -111.197 Base-Backbone interact. energy: -0.935 local terms energy: -122.799176 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -338.259473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.259473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.362288 (E_RNA) where: Base-Base interactions energy: -220.379 where: short stacking energy: -112.501 Base-Backbone interact. energy: -0.216 local terms energy: -117.766977 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -26.484 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -329.106058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.106058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.332679 (E_RNA) where: Base-Base interactions energy: -211.348 where: short stacking energy: -106.628 Base-Backbone interact. energy: -0.068 local terms energy: -117.917143 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -27.887 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -327.447266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.447266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.447266 (E_RNA) where: Base-Base interactions energy: -221.378 where: short stacking energy: -104.759 Base-Backbone interact. energy: 0.076 local terms energy: -106.145761 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -26.982 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: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -278.049593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.049593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.210648 (E_RNA) where: Base-Base interactions energy: -187.650 where: short stacking energy: -84.299 Base-Backbone interact. energy: -0.814 local terms energy: -89.746069 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -5.137 tors. eta vs tors. theta energy: -21.317 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: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -293.149403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.149403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.233707 (E_RNA) where: Base-Base interactions energy: -189.079 where: short stacking energy: -96.096 Base-Backbone interact. energy: -0.060 local terms energy: -104.095177 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -22.865 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -255.673856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.673856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.673856 (E_RNA) where: Base-Base interactions energy: -178.255 where: short stacking energy: -89.661 Base-Backbone interact. energy: -0.252 local terms energy: -77.166990 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -13.832 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -19.729 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: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -204.669540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.669540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.708812 (E_RNA) where: Base-Base interactions energy: -126.097 where: short stacking energy: -61.676 Base-Backbone interact. energy: -0.199 local terms energy: -78.412382 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -10.701 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: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -396.790810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.790810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.899549 (E_RNA) where: Base-Base interactions energy: -265.367 where: short stacking energy: -124.349 Base-Backbone interact. energy: -0.492 local terms energy: -131.040785 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -32.437 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: 3 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -354.447096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.447096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.674243 (E_RNA) where: Base-Base interactions energy: -236.584 where: short stacking energy: -102.750 Base-Backbone interact. energy: -0.940 local terms energy: -117.150300 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -24.109 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: 497 Temperature: 1.000000 Total energy: -351.338632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.338632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.424940 (E_RNA) where: Base-Base interactions energy: -241.678 where: short stacking energy: -112.584 Base-Backbone interact. energy: -0.823 local terms energy: -108.924022 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -29.627 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: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -325.575103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.575103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.736739 (E_RNA) where: Base-Base interactions energy: -217.072 where: short stacking energy: -111.817 Base-Backbone interact. energy: -0.078 local terms energy: -108.586335 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -23.872 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -321.852632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.852632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.852632 (E_RNA) where: Base-Base interactions energy: -211.740 where: short stacking energy: -100.529 Base-Backbone interact. energy: -1.165 local terms energy: -108.947289 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -21.336 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: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -322.625961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.625961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.849256 (E_RNA) where: Base-Base interactions energy: -212.252 where: short stacking energy: -102.631 Base-Backbone interact. energy: 0.126 local terms energy: -110.723409 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -27.065 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: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -279.846096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.846096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.846096 (E_RNA) where: Base-Base interactions energy: -188.611 where: short stacking energy: -91.713 Base-Backbone interact. energy: -0.172 local terms energy: -91.063497 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -15.059 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: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -283.724575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.724575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.740923 (E_RNA) where: Base-Base interactions energy: -193.342 where: short stacking energy: -89.496 Base-Backbone interact. energy: -0.830 local terms energy: -89.569289 where: bonds (distance) C4'-P energy: -9.763 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -21.991 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -258.461896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.461896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.539910 (E_RNA) where: Base-Base interactions energy: -168.209 where: short stacking energy: -80.096 Base-Backbone interact. energy: -0.227 local terms energy: -90.104533 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -9.776 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: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -213.563534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.563534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.650253 (E_RNA) where: Base-Base interactions energy: -122.492 where: short stacking energy: -63.226 Base-Backbone interact. energy: -2.086 local terms energy: -89.072019 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -10.503 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: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -397.029683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.029683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.100080 (E_RNA) where: Base-Base interactions energy: -264.404 where: short stacking energy: -124.732 Base-Backbone interact. energy: -1.682 local terms energy: -131.014337 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -35.420 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: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -353.623107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.623107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.942643 (E_RNA) where: Base-Base interactions energy: -228.687 where: short stacking energy: -114.591 Base-Backbone interact. energy: -0.538 local terms energy: -124.717648 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -34.587 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -351.379224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.379224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.379224 (E_RNA) where: Base-Base interactions energy: -227.838 where: short stacking energy: -114.916 Base-Backbone interact. energy: -0.010 local terms energy: -123.530569 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -29.385 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: 498 Temperature: 1.050000 Total energy: -345.102448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.102448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.133493 (E_RNA) where: Base-Base interactions energy: -230.491 where: short stacking energy: -103.952 Base-Backbone interact. energy: -0.845 local terms energy: -113.797084 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -333.796134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.796134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.867483 (E_RNA) where: Base-Base interactions energy: -219.907 where: short stacking energy: -109.874 Base-Backbone interact. energy: -2.354 local terms energy: -111.606870 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -24.508 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: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -325.921972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.921972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.998556 (E_RNA) where: Base-Base interactions energy: -218.359 where: short stacking energy: -107.747 Base-Backbone interact. energy: -0.140 local terms energy: -107.500206 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -26.849 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: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -299.662341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.662341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.880519 (E_RNA) where: Base-Base interactions energy: -209.010 where: short stacking energy: -100.600 Base-Backbone interact. energy: -0.033 local terms energy: -90.837681 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -247.298335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.298335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.459439 (E_RNA) where: Base-Base interactions energy: -155.673 where: short stacking energy: -65.150 Base-Backbone interact. energy: -0.748 local terms energy: -91.037796 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -14.022 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: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -210.810243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.810243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.016849 (E_RNA) where: Base-Base interactions energy: -114.642 where: short stacking energy: -58.080 Base-Backbone interact. energy: -0.114 local terms energy: -96.261189 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -6.269 tors. eta vs tors. theta energy: -15.744 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -200.443308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.443308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.531414 (E_RNA) where: Base-Base interactions energy: -120.772 where: short stacking energy: -65.769 Base-Backbone interact. energy: -0.377 local terms energy: -79.382061 where: bonds (distance) C4'-P energy: -11.098 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -20.321 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) out arg RESULTS//1/B23_35_DNA_Mfold2-c69066f6_01 DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -398.050451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.050451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.118802 (E_RNA) where: Base-Base interactions energy: -270.470 where: short stacking energy: -124.699 Base-Backbone interact. energy: -2.648 local terms energy: -125.000918 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -35.455 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: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -341.978763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.978763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.048674 (E_RNA) where: Base-Base interactions energy: -215.900 where: short stacking energy: -105.708 Base-Backbone interact. energy: -0.269 local terms energy: -125.879176 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -30.146 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: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -348.450250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.450250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.600694 (E_RNA) where: Base-Base interactions energy: -238.101 where: short stacking energy: -117.673 Base-Backbone interact. energy: -0.532 local terms energy: -109.968071 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -29.457 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: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -350.410805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.410805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.410805 (E_RNA) where: Base-Base interactions energy: -228.902 where: short stacking energy: -121.526 Base-Backbone interact. energy: -0.037 local terms energy: -121.471328 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -26.636 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: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -338.992881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.992881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.085327 (E_RNA) where: Base-Base interactions energy: -229.875 where: short stacking energy: -113.646 Base-Backbone interact. energy: -1.436 local terms energy: -107.774652 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -30.219 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: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -312.348906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.348906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.362328 (E_RNA) where: Base-Base interactions energy: -200.654 where: short stacking energy: -97.463 Base-Backbone interact. energy: -1.373 local terms energy: -110.335262 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -27.501 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: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -319.224070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.224070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.269782 (E_RNA) where: Base-Base interactions energy: -213.022 where: short stacking energy: -98.712 Base-Backbone interact. energy: 0.671 local terms energy: -106.918276 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -33.713 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: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -239.020344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.020344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.669767 (E_RNA) where: Base-Base interactions energy: -153.355 where: short stacking energy: -78.001 Base-Backbone interact. energy: -0.588 local terms energy: -85.726096 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -15.158 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: 9, replica: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -213.901243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.901243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.944277 (E_RNA) where: Base-Base interactions energy: -136.878 where: short stacking energy: -70.322 Base-Backbone interact. energy: 1.339 local terms energy: -78.405305 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -9.040 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: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -208.399325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.399325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.497449 (E_RNA) where: Base-Base interactions energy: -117.668 where: short stacking energy: -59.199 Base-Backbone interact. energy: 0.176 local terms energy: -91.005649 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -10.285 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -381.975021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.975021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.981297 (E_RNA) where: Base-Base interactions energy: -264.951 where: short stacking energy: -121.565 Base-Backbone interact. energy: -1.362 local terms energy: -115.668711 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -28.010 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: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -359.054147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.054147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.054147 (E_RNA) where: Base-Base interactions energy: -240.852 where: short stacking energy: -108.662 Base-Backbone interact. energy: -0.121 local terms energy: -118.081473 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -28.591 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: 500 Temperature: 1.000000 Total energy: -359.452040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.452040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.499204 (E_RNA) where: Base-Base interactions energy: -242.511 where: short stacking energy: -113.715 Base-Backbone interact. energy: -0.438 local terms energy: -116.549654 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -28.760 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: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -339.903432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.903432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.903432 (E_RNA) where: Base-Base interactions energy: -224.854 where: short stacking energy: -109.683 Base-Backbone interact. energy: -0.315 local terms energy: -114.734958 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -26.539 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: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -337.561186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.561186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.574352 (E_RNA) where: Base-Base interactions energy: -227.739 where: short stacking energy: -99.973 Base-Backbone interact. energy: -0.208 local terms energy: -109.627991 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -305.733922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.733922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.862429 (E_RNA) where: Base-Base interactions energy: -199.243 where: short stacking energy: -102.248 Base-Backbone interact. energy: 1.220 local terms energy: -107.839462 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -26.617 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: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -307.124562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.124562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.220598 (E_RNA) where: Base-Base interactions energy: -204.259 where: short stacking energy: -102.690 Base-Backbone interact. energy: -1.447 local terms energy: -101.514298 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -19.130 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: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -233.149320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.149320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.489127 (E_RNA) where: Base-Base interactions energy: -158.620 where: short stacking energy: -82.406 Base-Backbone interact. energy: -0.851 local terms energy: -74.018930 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -13.675 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -218.713185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.713185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.804029 (E_RNA) where: Base-Base interactions energy: -127.515 where: short stacking energy: -72.415 Base-Backbone interact. energy: -0.370 local terms energy: -90.919471 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -12.166 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: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -198.621767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.621767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.634432 (E_RNA) where: Base-Base interactions energy: -114.810 where: short stacking energy: -53.328 Base-Backbone interact. energy: -0.248 local terms energy: -83.576231 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -11.377 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE